(3S)-3-[[(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-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(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-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(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-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(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-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(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-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(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-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-4-keto-butyric acid Formula: C60H81N9O16S MolecularWeight: 1216.40084

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NC(=O)C(C(C)O)NCC(=O)CCCCNC(=O)CCCCC4C5(C(CS4)(NC(=O)N5)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](CC3=CC=C(C=C3)O)C(=O)O)NCC(=O)CCCCNC(=O)CCCC[C@H]4[C@@]5([C@](CS4)(NC(=O)N5)C)C)O

InChI

InChI=1S/C60H81N9O16S/c1-33(2)48(66-55(81)49(34(3)70)62-31-41(73)16-12-13-27-61-46(74)18-11-10-17-45-60(6)59(5,32-86-45)68-58(85)69-60)54(80)67-50(35(4)71)56(82)64-42(28-36-19-23-39(24-20-36)51(77)38-14-8-7-9-15-38)52(78)63-43(30-47(75)76)53(79)65-44(57(83)84)29-37-21-25-40(72)26-22-37/h7-9,14-15,19-26,33-35,42-45,48-50,62,70-72H,10-13,16-18,27-32H2,1-6H3,(H,61,74)(H,63,78)(H,64,82)(H,65,79)(H,66,81)(H,67,80)(H,75,76)(H,83,84)(H2,68,69,85)/t34-,35-,42+,43+,44+,45+,48+,49+,50+,59+,60-/m1/s1