(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S,3R)-2-[2-[2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]ethanoylamino]ethanoylamino]-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S,3R)-2-[2-[2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]ethanoylamino]ethanoylamino]-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-valeric acid Formula: C46H68N10O14 MolecularWeight: 985.09072

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O

InChI

InChI=1S/C46H68N10O14/c1-25(2)19-34(46(69)70)54-42(65)32(21-29-15-9-6-10-16-29)52-43(66)33(22-37(61)62)53-45(68)39(27(4)58)56-41(64)31(17-11-12-18-47)51-44(67)38(26(3)57)55-36(60)24-49-35(59)23-50-40(63)30(48)20-28-13-7-5-8-14-28/h5-10,13-16,25-27,30-34,38-39,57-58H,11-12,17-24,47-48H2,1-4H3,(H,49,59)(H,50,63)(H,51,67)(H,52,66)(H,53,68)(H,54,65)(H,55,60)(H,56,64)(H,61,62)(H,69,70)/t26-,27-,30+,31+,32+,33+,34+,38+,39+/m1/s1