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DPC AJ1951

CAT: 0926-TMB51933-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-TMB51933-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
943519-33-3
Smiles
CCCCC (C (=O) NC (CC1=CN=CN1) C (=O) NC (CCC (=O) N) C (=O) NC (CCCN=C (N) N) C (=O) NC (C) C (=O) NC (CCCCN) C (=O) NC (CC2=CC=C (C=C2) O) C (=O) N) NC (=O) C (CC (C) C) NC (=O) C (CCC (=O) N) NC (=O) C (C (C) CC) NC (=O) C (CCC (=O) O) NC (=O) C (C) (C) NC (=O) C (C (C) C) NC (=O) C (C) (C) N
Molecular Formula
C76H127N23O19
Molecular Weight
1,667 g/mol
Controlled
No

Chemical Information

Dpc AJ1951
CAS Number943519-33-3
PubChem CID44584922
IUPAC Name(4S)-5-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoic acid
Molecular FormulaC76H127N23O19
Molecular Weight1667.0
XLogP-4.8
Topological Polar Surface Area710
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count23
Rotatable Bond Count56
Heavy Atom Count118
Formal Charge0
Complexity3420
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](C(C)C)NC(=O)C(C)(C)N
InChI
InChI=1S/C76H127N23O19/c1-13-15-19-46(90-68(113)53(34-39(3)4)94-66(111)50(27-30-56(79)102)92-70(115)59(41(7)14-2)97-67(112)51(28-31-57(103)104)96-73(118)76(11,12)99-71(116)58(40(5)6)98-72(117)75(9,10)83)64(109)95-54(36-44-37-84-38-86-44)69(114)91-49(26-29-55(78)101)65(110)89-48(21-18-33-85-74(81)82)62(107)87-42(8)61(106)88-47(20-16-17-32-77)63(108)93-52(60(80)105)35-43-22-24-45(100)25-23-43/h22-25,37-42,46-54,58-59,100H,13-21,26-36,77,83H2,1-12H3,(H2,78,101)(H2,79,102)(H2,80,105)(H,84,86)(H,87,107)(H,88,106)(H,89,110)(H,90,113)(H,91,114)(H,92,115)(H,93,108)(H,94,111)(H,95,109)(H,96,118)(H,97,112)(H,98,117)(H,99,116)(H,103,104)(H4,81,82,85)/t41-,42-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-,59-/m0/s1
InChIKey
PNJXWIJKATVXEY-FAQCDESUSA-N
Chemical Structure
2D Structure
2D structure of Dpc AJ1951
CAS: 943519-33-3
CID: 44584922
Formula: C76H127N23O19
MW: 1667.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1667.0
XLogP3-4.8
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count23
Rotatable Bond Count56
Exact Mass1665.96785891
Monoisotopic Mass1665.96785891
Topological Polar Surface Area710 Ų
Heavy Atom Count118
Formal Charge0
Complexity3420
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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