(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[6-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxidanylidene-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxidanylidene-hexyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-[4-(phenylcarbonyl)phenyl]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[6-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxidanylidene-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxidanylidene-hexyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-[4-(phenylcarbonyl)phenyl]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[6-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxo-hexyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[6-[[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-2-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(4-benzoylphenyl)-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[6-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxohexyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[6-[5-[(3aS,4S,6aR)-2-keto-3a,6a-dimethyl-1,3,4,6-tetrahydrothien[3,4-d]imidazol-4-yl]pentanoylamino]-2-keto-hexyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-valeric acid Formula: C57H83N9O15S MolecularWeight: 1166.38522

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NCC(=O)CCCCNC(=O)CCCCC3C4(C(CS3)(NC(=O)N4)C)C

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NCC(=O)CCCCNC(=O)CCCC[C@H]3[C@@]4([C@](CS3)(NC(=O)N4)C)C)O

InChI

InChI=1S/C57H83N9O15S/c1-31(2)26-41(54(79)80)62-50(75)40(28-44(71)72)60-49(74)39(27-35-21-23-37(24-22-35)48(73)36-16-10-9-11-17-36)61-53(78)47(34(6)68)64-51(76)45(32(3)4)63-52(77)46(33(5)67)59-29-38(69)18-14-15-25-58-43(70)20-13-12-19-42-57(8)56(7,30-82-42)65-55(81)66-57/h9-11,16-17,21-24,31-34,39-42,45-47,59,67-68H,12-15,18-20,25-30H2,1-8H3,(H,58,70)(H,60,74)(H,61,78)(H,62,75)(H,63,77)(H,64,76)(H,71,72)(H,79,80)(H2,65,66,81)/t33-,34-,39+,40+,41+,42+,45+,46+,47+,56+,57-/m1/s1