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

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-5-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-5-keto-valeric acid Formula: C53H76N12O14 MolecularWeight: 1105.24254

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC3=CC=CC=C3)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CC=CC=C3)N

InChI

InChI=1S/C53H76N12O14/c1-28(2)18-37(61-46(71)35(54)21-31-10-8-7-9-11-31)47(72)57-26-44(68)59-38(19-29(3)4)49(74)63-40(23-33-25-56-27-58-33)51(76)64-41(24-43(55)67)52(77)62-39(20-30(5)6)50(75)60-36(16-17-45(69)70)48(73)65-42(53(78)79)22-32-12-14-34(66)15-13-32/h7-15,25,27-30,35-42,66H,16-24,26,54H2,1-6H3,(H2,55,67)(H,56,58)(H,57,72)(H,59,68)(H,60,75)(H,61,71)(H,62,77)(H,63,74)(H,64,76)(H,65,73)(H,69,70)(H,78,79)/t35-,36-,37-,38-,39-,40-,41-,42-/m0/s1