(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-valeric acid Formula: C54H87N15O14S MolecularWeight: 1202.42568

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CCSC)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CCSC)N

InChI

InChI=1S/C54H87N15O14S/c1-28(2)21-38(67-52(81)41(25-32-26-59-27-61-32)65-45(74)34(55)18-20-84-7)49(78)62-35(9-8-19-60-54(57)58)46(75)63-36(14-16-43(56)71)47(76)68-40(24-31-10-12-33(70)13-11-31)51(80)64-37(15-17-44(72)73)48(77)66-39(22-29(3)4)50(79)69-42(53(82)83)23-30(5)6/h10-13,26-30,34-42,70H,8-9,14-25,55H2,1-7H3,(H2,56,71)(H,59,61)(H,62,78)(H,63,75)(H,64,80)(H,65,74)(H,66,77)(H,67,81)(H,68,76)(H,69,79)(H,72,73)(H,82,83)(H4,57,58,60)/t34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1