N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-2-[2-[ethanoyl(methyl)amino]ethanoylamino]propanoyl]amino]-3-naphthalen-1-yl-propanoyl]amino]-3-oxidanyl-propanoyl]-methyl-amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-4-methyl-1-oxidanylidene-1-(2-pyrrolidin-1-ylethylamino)pentan-2-yl]amino]-6-oxidanylidene-hexyl]pyridine-3-carboxamide

Systemtic Name: N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-2-[2-[ethanoyl(methyl)amino]ethanoylamino]propanoyl]amino]-3-naphthalen-1-yl-propanoyl]amino]-3-oxidanyl-propanoyl]-methyl-amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-4-methyl-1-oxidanylidene-1-(2-pyrrolidin-1-ylethylamino)pentan-2-yl]amino]-6-oxidanylidene-hexyl]pyridine-3-carboxamide Openeye Name: N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1-naphthyl)propanoyl]amino]-3-hydroxy-propanoyl]-methyl-amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(1S)-3-methyl-1-(2-pyrrolidin-1-ylethylcarbamoyl)butyl]amino]-6-oxo-hexyl]pyridine-3-carboxamide CAS Name: N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[2-[acetyl(methyl)amino]-1-oxoethyl]amino]-3-(4-chlorophenyl)-1-oxopropyl]amino]-3-(1-naphthalenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-6-[[(2S)-4-methyl-1-oxo-1-[2-(1-pyrrolidinyl)ethylamino]pentan-2-yl]amino]-6-oxohexyl]-3-pyridinecarboxamide IUPAC Name: N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-4-methyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)pentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide Traditional Name: N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1-naphthyl)propanoyl]amino]-3-hydroxy-propanoyl]-methyl-amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-keto-6-[[(1S)-3-methyl-1-(2-pyrrolidinoethylcarbamoyl)butyl]amino]hexyl]nicotinamide Formula: C64H82ClN11O11 MolecularWeight: 1216.85598

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCCN1CCCC1)NC(=O)C(CCCCNC(=O)C2=CN=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)N(C)C(=O)C(CO)NC(=O)C(CC4=CC=CC5=CC=CC=C54)NC(=O)C(CC6=CC=C(C=C6)Cl)NC(=O)CN(C)C(=O)C

Isomeric SMILES

CC(C)C[C@@H](C(=O)NCCN1CCCC1)NC(=O)[C@@H](CCCCNC(=O)C2=CN=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC4=CC=CC5=CC=CC=C54)NC(=O)[C@@H](CC6=CC=C(C=C6)Cl)NC(=O)CN(C)C(=O)C

InChI

InChI=1S/C64H82ClN11O11/c1-41(2)34-52(59(82)68-30-33-76-31-10-11-32-76)71-60(83)51(19-8-9-29-67-58(81)47-17-13-28-66-38-47)70-63(86)56(36-44-22-26-49(79)27-23-44)75(5)64(87)55(40-77)73-62(85)54(37-46-16-12-15-45-14-6-7-18-50(45)46)72-61(84)53(35-43-20-24-48(65)25-21-43)69-57(80)39-74(4)42(3)78/h6-7,12-18,20-28,38,41,51-56,77,79H,8-11,19,29-37,39-40H2,1-5H3,(H,67,81)(H,68,82)(H,69,80)(H,70,86)(H,71,83)(H,72,84)(H,73,85)/t51-,52+,53-,54-,55+,56+/m1/s1