(4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(3S,4S)-6-methyl-3-oxidanyl-4-(4-phenoxybutanoylamino)heptanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxidanylidene-5-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(3S,4S)-6-methyl-3-oxidanyl-4-(4-phenoxybutanoylamino)heptanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxidanylidene-5-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentanoic acid Openeye Name: (4S)-5-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(4-phenoxybutanoylamino)heptanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-4-[(1-oxo-4-phenoxybutyl)amino]heptyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopropyl]amino]-5-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(4-phenoxybutanoylamino)heptanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S)-1-benzyl-2-hydroxy-2-keto-ethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(4-phenoxybutanoylamino)heptanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-5-keto-valeric acid Formula: C45H66N6O12 MolecularWeight: 883.03854

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(CC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)O)NC(=O)CCCOC2=CC=CC=C2

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)CCCOC2=CC=CC=C2)O

InChI

InChI=1S/C45H66N6O12/c1-26(2)23-33(47-36(53)19-14-22-63-31-17-12-9-13-18-31)35(52)25-37(54)50-39(27(3)4)44(60)51-40(28(5)6)43(59)46-29(7)41(57)48-32(20-21-38(55)56)42(58)49-34(45(61)62)24-30-15-10-8-11-16-30/h8-13,15-18,26-29,32-35,39-40,52H,14,19-25H2,1-7H3,(H,46,59)(H,47,53)(H,48,57)(H,49,58)(H,50,54)(H,51,60)(H,55,56)(H,61,62)/t29-,32-,33-,34-,35-,39-,40-/m0/s1