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Sc-vc-PAB-mmae

CAT: 0926-JQD31846-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-JQD31846-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2259318-46-0
Smiles
CC[C@H] (C) [C@@H] ([C@@H] (CC (=O) N1CCC[C@H]1[C@H] (OC) [C@@H] (C) C (=O) N[C@H] (C) [C@@H] (O) c1ccccc1) OC) N (C) C (=O) [C@@H] (NC (=O) [C@H] (C (C) C) N (C) C (=O) OCc1ccc (NC (=O) [C@H] (CCCNC (N) =O) NC (=O) [C@@H] (NC (=O) CCCCC (=O) ON2C (=O) CCC2=O) C (C) C) cc1) C (C) C
Molecular Formula
C68H105N11O17
Molecular Weight
1,348.62 g/mol
Controlled
No

Chemical Information

SC-VC-Pab-mmae
CAS Number2259318-46-0
PubChem CID145712367
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
Molecular FormulaC68H105N11O17
Molecular Weight1348.6
XLogP4.2
Topological Polar Surface Area373
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count17
Rotatable Bond Count40
Heavy Atom Count96
Formal Charge0
Complexity2580
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCC(=O)ON4C(=O)CCC4=O
InChI
InChI=1S/C68H105N11O17/c1-15-42(8)59(50(93-13)37-54(83)78-36-22-26-49(78)61(94-14)43(9)62(86)71-44(10)60(85)46-23-17-16-18-24-46)76(11)66(90)57(40(4)5)75-65(89)58(41(6)7)77(12)68(92)95-38-45-29-31-47(32-30-45)72-63(87)48(25-21-35-70-67(69)91)73-64(88)56(39(2)3)74-51(80)27-19-20-28-55(84)96-79-52(81)33-34-53(79)82/h16-18,23-24,29-32,39-44,48-50,56-61,85H,15,19-22,25-28,33-38H2,1-14H3,(H,71,86)(H,72,87)(H,73,88)(H,74,80)(H,75,89)(H3,69,70,91)/t42-,43+,44+,48-,49-,50+,56-,57-,58-,59-,60+,61+/m0/s1
InChIKey
IOJRSUDQDOZEEX-SBEKVBMRSA-N
Chemical Structure
2D Structure
2D structure of SC-VC-Pab-mmae
CAS: 2259318-46-0
CID: 145712367
Formula: C68H105N11O17
MW: 1348.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1348.6
XLogP34.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count17
Rotatable Bond Count40
Exact Mass1347.76899092
Monoisotopic Mass1347.76899092
Topological Polar Surface Area373 Ų
Heavy Atom Count96
Formal Charge0
Complexity2580
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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