(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoic acid

Systemtic Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoic acid Openeye Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoic acid CAS Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-methylpentanoic acid IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid Traditional Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-valeric acid Formula: C55H79N13O16S MolecularWeight: 1210.35826

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(CS)NC(=O)C(CC3=CC=CC=C3)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC3=CC=CC=C3)N

InChI

InChI=1S/C55H79N13O16S/c1-6-29(4)44(55(83)84)67-50(78)36(19-28(2)3)61-47(75)35(17-18-43(72)73)60-54(82)45(30(5)70)68-51(79)37(21-32-15-11-8-12-16-32)62-48(76)38(22-33-24-58-27-59-33)63-49(77)39(23-42(57)71)64-52(80)40(25-69)65-53(81)41(26-85)66-46(74)34(56)20-31-13-9-7-10-14-31/h7-16,24,27-30,34-41,44-45,69-70,85H,6,17-23,25-26,56H2,1-5H3,(H2,57,71)(H,58,59)(H,60,82)(H,61,75)(H,62,76)(H,63,77)(H,64,80)(H,65,81)(H,66,74)(H,67,78)(H,68,79)(H,72,73)(H,83,84)/t29-,30+,34-,35-,36-,37-,38-,39-,40-,41-,44-,45-/m0/s1