(4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(3S,4S)-6-methyl-3-oxidanyl-4-[[2-oxidanyl-2-(3-phenoxyphenyl)ethanoyl]amino]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-[[2-oxidanyl-2-(3-phenoxyphenyl)ethanoyl]amino]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-4-[[2-hydroxy-2-(3-phenoxyphenyl)acetyl]amino]-6-methyl-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-4-[[2-hydroxy-1-oxo-2-(3-phenoxyphenyl)ethyl]amino]-6-methyl-1-oxoheptyl]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-4-[[2-hydroxy-2-(3-phenoxyphenyl)acetyl]amino]-6-methylheptanoyl]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-4-[[2-hydroxy-2-(3-phenoxyphenyl)acetyl]amino]-6-methyl-heptanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-5-keto-valeric acid Formula: C49H66N6O13 MolecularWeight: 947.08074

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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)C(C2=CC(=CC=C2)OC3=CC=CC=C3)O

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)C(C2=CC(=CC=C2)OC3=CC=CC=C3)O)O

InChI

InChI=1S/C49H66N6O13/c1-27(2)23-36(52-48(65)43(60)32-17-14-20-34(25-32)68-33-18-12-9-13-19-33)38(56)26-39(57)54-41(28(3)4)47(64)55-42(29(5)6)46(63)50-30(7)44(61)51-35(21-22-40(58)59)45(62)53-37(49(66)67)24-31-15-10-8-11-16-31/h8-20,25,27-30,35-38,41-43,56,60H,21-24,26H2,1-7H3,(H,50,63)(H,51,61)(H,52,65)(H,53,62)(H,54,57)(H,55,64)(H,58,59)(H,66,67)/t30-,35-,36-,37-,38-,41-,42-,43?/m0/s1