(3S,4S)-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[6-(3-methylbutanoylamino)hexanoylamino]propanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]-6-methyl-N-[6-(3-methylbutylamino)-6-oxidanylidene-hexyl]-3-oxidanyl-heptanamide

Systemtic Name: (3S,4S)-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[6-(3-methylbutanoylamino)hexanoylamino]propanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]-6-methyl-N-[6-(3-methylbutylamino)-6-oxidanylidene-hexyl]-3-oxidanyl-heptanamide Openeye Name: (3S,4S)-3-hydroxy-N-[6-(isopentylamino)-6-oxo-hexyl]-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[6-(3-methylbutanoylamino)hexanoylamino]propanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]-6-methyl-heptanamide CAS Name: (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[6-[(3-methyl-1-oxobutyl)amino]-1-oxohexyl]amino]-1-oxopropyl]-methylamino]-4-methyl-1-oxopentyl]amino]-6-methyl-N-[6-(3-methylbutylamino)-6-oxohexyl]heptanamide IUPAC Name: (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[6-(3-methylbutanoylamino)hexanoylamino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-6-methyl-N-[6-(3-methylbutylamino)-6-oxohexyl]heptanamide Traditional Name: (3S,4S)-3-hydroxy-N-[6-(isoamylamino)-6-keto-hexyl]-4-[[(2S)-2-[[(2S)-2-[6-(isovalerylamino)hexanoylamino]-3-(4-methoxyphenyl)propanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]-6-methyl-enanthamide Formula: C47H82N6O8 MolecularWeight: 859.18938

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCNC(=O)CCCCCNC(=O)CC(C(CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(CC1=CC=C(C=C1)OC)NC(=O)CCCCCNC(=O)CC(C)C)O

Isomeric SMILES

CC(C)CCNC(=O)CCCCCNC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC1=CC=C(C=C1)OC)NC(=O)CCCCCNC(=O)CC(C)C)O

InChI

InChI=1S/C47H82N6O8/c1-32(2)23-26-50-42(55)17-13-11-15-25-49-45(58)31-41(54)38(27-33(3)4)52-46(59)40(28-34(5)6)53(9)47(60)39(30-36-19-21-37(61-10)22-20-36)51-43(56)18-14-12-16-24-48-44(57)29-35(7)8/h19-22,32-35,38-41,54H,11-18,23-31H2,1-10H3,(H,48,57)(H,49,58)(H,50,55)(H,51,56)(H,52,59)/t38-,39-,40-,41-/m0/s1