N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-yl-propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-yl-propanoyl]amino]-3-oxidanyl-propanoyl]-methyl-amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-(3-azanylpropylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-6-oxidanylidene-hexyl]pyridine-3-carboxamide

Systemtic Name: N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-yl-propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-yl-propanoyl]amino]-3-oxidanyl-propanoyl]-methyl-amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-(3-azanylpropylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-6-oxidanylidene-hexyl]pyridine-3-carboxamide Openeye Name: N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(2-naphthyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(3-pyridyl)propanoyl]amino]-3-hydroxy-propanoyl]-methyl-amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(1S)-1-(3-aminopropylcarbamoyl)-3-methyl-butyl]amino]-6-oxo-hexyl]pyridine-3-carboxamide CAS Name: N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(2-naphthalenyl)-1-oxopropyl]amino]-3-(4-chlorophenyl)-1-oxopropyl]amino]-1-oxo-3-(3-pyridinyl)propyl]amino]-3-hydroxy-1-oxopropyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-6-[[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-3-pyridinecarboxamide IUPAC Name: N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide Traditional Name: N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(2-naphthyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(3-pyridyl)propanoyl]amino]-3-hydroxy-propanoyl]-methyl-amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(1S)-1-(3-aminopropylcarbamoyl)-3-methyl-butyl]amino]-6-keto-hexyl]nicotinamide Formula: C66H81ClN12O11 MolecularWeight: 1253.87614

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCCCN)NC(=O)C(CCCCNC(=O)C1=CN=CC=C1)NC(=O)C(CC2=CC=C(C=C2)O)N(C)C(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C

Isomeric SMILES

CC(C)C[C@@H](C(=O)NCCCN)NC(=O)[C@@H](CCCCNC(=O)C1=CN=CC=C1)NC(=O)[C@H](CC2=CC=C(C=C2)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C

InChI

InChI=1S/C66H81ClN12O11/c1-41(2)32-53(60(84)72-31-11-27-68)75-61(85)52(16-7-8-30-71-59(83)49-15-10-29-70-39-49)74-65(89)58(37-44-20-25-51(82)26-21-44)79(4)66(90)57(40-80)78-64(88)56(36-46-12-9-28-69-38-46)77-63(87)55(34-43-18-23-50(67)24-19-43)76-62(86)54(73-42(3)81)35-45-17-22-47-13-5-6-14-48(47)33-45/h5-6,9-10,12-15,17-26,28-29,33,38-39,41,52-58,80,82H,7-8,11,16,27,30-32,34-37,40,68H2,1-4H3,(H,71,83)(H,72,84)(H,73,81)(H,74,89)(H,75,85)(H,76,86)(H,77,87)(H,78,88)/t52-,53+,54-,55-,56-,57+,58+/m1/s1