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

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[2-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-3-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-[[2-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[2-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-2-keto-ethyl]amino]-5-keto-valeric acid Formula: C49H72N12O14 MolecularWeight: 1053.16798

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(C(C)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)N

InChI

InChI=1S/C49H72N12O14/c1-9-26(8)41(61-45(70)34(18-37(65)66)56-46(71)38(50)23(2)3)48(73)58-33(17-28-20-51-22-54-28)44(69)60-39(24(4)5)47(72)57-32(16-27-19-52-30-13-11-10-12-29(27)30)43(68)55-31(14-15-36(63)64)42(67)53-21-35(62)59-40(25(6)7)49(74)75/h10-13,19-20,22-26,31-34,38-41,52H,9,14-18,21,50H2,1-8H3,(H,51,54)(H,53,67)(H,55,68)(H,56,71)(H,57,72)(H,58,73)(H,59,62)(H,60,69)(H,61,70)(H,63,64)(H,65,66)(H,74,75)/t26-,31-,32-,33-,34-,38-,39-,40-,41-/m0/s1