N6CG735VA5
(2E)-1-[6-[[(3S)-3-[[(E,2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-4-[(2S)-2-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
Molecular Identity
N6CG735VA5
(2E)-1-[6-[[(3S)-3-[[(E,2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-4-[(2S)-2-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
PubChem CID: 177897103
2D Structure
Properties
C68H90N10O14S2
Molecular Formula
1335.60
Molecular Weight
g/mol
1334.6079
Exact Mass
Da
4.6
XLogP
Drug-like (Lipinski: < 5)
332
TPSA
May have limited oral absorption
5
H-Bond Donors
15
H-Bond Acceptors
3130
Complexity
SMILES
Canonical SMILES
SMILES: CC(=O)N1CCCC1C(=O)NC(CCC=CC(=O)N(C)C)C(=O)NC(CCNC(=O)CCCCCN2C3=C(C=C(C=C3)S(=O)(=O)[O-])C(C2=CC=CC=CC4=[N+](C5=C(C4(C)C)C=C(C=C5)S(=O)(=O)O)C)(C)C)C(=O)N6CCCC6C(=O)NC(CC7=CC=CC=C7)C(=O)N(C)CIsomeric SMILES
SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)N[C@@H](CCNC(=O)CCCCCN\2C3=C(C=C(C=C3)S(=O)(=O)[O-])C(/C2=C\C=C\C=C\C4=[N+](C5=C(C4(C)C)C=C(C=C5)S(=O)(=O)O)C)(C)C)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N(C)CSynonyms(4)
N6CG735VA5HB-21211-[6-[[(3S)-3-[[(E,2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-(dimethylamino)-7-oxo-hept-5-enoyl]amino]-4-[(2S)-2-[[(1S)-1-benzyl-2-(dimethylamino)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-butyl]amino]-6-oxo-hexyl]-3,3-dimethyl-2-[(1E,3E,5E)-5-(1,3,3-trimethyl-5-sulfo-indolin-2-ylidene)penta-1,3-dienyl]indol-1-ium-5-sulfonate3031522-15-0
Data from PubChem (NCBI)
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