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DfTat 10mg

CAT: 0628-A23071-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A23071-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2035480-78-3

Chemical Information

DfTat
CAS Number2035480-78-3
PubChem CID168431242
IUPAC Name5-[[(5S)-5-[[(2R)-2-amino-3-[[(2S)-2-amino-3-[[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-[[(2R)-6-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-[[4-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]-3-carboxylatobenzoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]benzoate
Molecular FormulaC178H292N74O34S2
Molecular Weight4077
Topological Polar Surface Area1920
Hydrogen Bond Donor Count70
Hydrogen Bond Acceptor Count56
Rotatable Bond Count151
Heavy Atom Count288
Formal Charge0
Complexity8920
SMILES
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=CC3=[O+]2)N(C)C)C4=C(C=C(C=C4)C(=O)NCCCC[C@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)N)NC(=O)[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCCNC(=O)C5=CC(=C(C=C5)C6=C7C=CC(=CC7=[O+]C8=C6C=CC(=C8)N(C)C)N(C)C)C(=O)[O-])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N)N)N)C(=O)[O-]
InChI
InChI=1S/C178H292N74O34S2/c1-249(2)97-53-59-103-131(87-97)285-132-88-98(250(3)4)54-60-104(132)139(103)101-57-51-95(85-107(101)165(281)282)141(257)213-71-19-13-37-113(147(263)237-121(43-25-77-219-171(197)198)155(271)235-115(33-9-15-67-179)149(265)233-117(35-11-17-69-181)151(267)239-123(45-27-79-221-173(201)202)157(273)243-127(49-31-83-225-177(209)210)161(277)247-129(63-65-135(185)253)163(279)245-125(47-29-81-223-175(205)206)159(275)241-119(41-23-75-217-169(193)194)153(269)231-111(39-21-73-215-167(189)190)145(261)227-91-137(187)255)229-143(259)109(183)93-287-288-94-110(184)144(260)230-114(38-14-20-72-214-142(258)96-52-58-102(108(86-96)166(283)284)140-105-61-55-99(251(5)6)89-133(105)286-134-90-100(252(7)8)56-62-106(134)140)148(264)238-122(44-26-78-220-172(199)200)156(272)236-116(34-10-16-68-180)150(266)234-118(36-12-18-70-182)152(268)240-124(46-28-80-222-174(203)204)158(274)244-128(50-32-84-226-178(211)212)162(278)248-130(64-66-136(186)254)164(280)246-126(48-30-82-224-176(207)208)160(276)242-120(42-24-76-218-170(195)196)154(270)232-112(40-22-74-216-168(191)192)146(262)228-92-138(188)256/h51-62,85-90,109-130H,9-50,63-84,91-94,179-184H2,1-8H3,(H80-2,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284)/t109-,110+,111-,112+,113-,114+,115-,116+,117-,118+,119-,120+,121-,122+,123-,124+,125-,126+,127-,128+,129-,130+
InChIKey
KSTZLDWQORDIJC-MKOWABPZSA-N
Chemical Structure
2D Structure
2D structure of DfTat
CAS: 2035480-78-3
CID: 168431242
Formula: C178H292N74O34S2
MW: 4077
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight4077
Hydrogen Bond Donor Count70
Hydrogen Bond Acceptor Count56
Rotatable Bond Count151
Exact Mass4075.2869799
Monoisotopic Mass4074.2836250
Topological Polar Surface Area1920 Ų
Heavy Atom Count288
Formal Charge0
Complexity8920
Isotope Atom Count0
Defined Atom Stereocenter Count22
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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