(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-hydroxy-5-oxo-pentanoyl]amino]-5-oxo-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-hydroxy-1,5-dioxopentyl]amino]-1,5-dioxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-3-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-hydroxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-hydroxy-5-keto-pentanoyl]amino]-5-keto-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-3-phenyl-propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-valeric acid Formula: C54H85N11O19S MolecularWeight: 1224.38

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)N

InChI

InChI=1S/C54H85N11O19S/c1-8-28(5)43(52(81)63-38(26-66)51(80)62-37(54(83)84)23-27(3)4)65-53(82)44(29(6)9-2)64-50(79)36(25-42(72)73)61-47(76)33(17-20-41(70)71)58-49(78)35(24-30-13-11-10-12-14-30)60-48(77)34(21-22-85-7)59-46(75)32(16-18-39(56)67)57-45(74)31(55)15-19-40(68)69/h10-14,27-29,31-38,43-44,66H,8-9,15-26,55H2,1-7H3,(H2,56,67)(H,57,74)(H,58,78)(H,59,75)(H,60,77)(H,61,76)(H,62,80)(H,63,81)(H,64,79)(H,65,82)(H,68,69)(H,70,71)(H,72,73)(H,83,84)/t28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,43-,44-/m0/s1