(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-N-[(2S)-1,5-bis(azanyl)-1,5-bis(oxidanylidene)pentan-2-yl]-N-ethanoyl-pentanediamide

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-N-[(2S)-1,5-bis(azanyl)-1,5-bis(oxidanylidene)pentan-2-yl]-N-ethanoyl-pentanediamide Openeye Name: (2S)-N-acetyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-N-[(1S)-4-amino-1-carbamoyl-4-oxo-butyl]pentanediamide CAS Name: (2S)-N-acetyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-N-[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]pentanediamide IUPAC Name: (2S)-N-acetyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]pentanediamide Traditional Name: (2S)-N-acetyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-N-[(1S)-4-amino-1-carbamoyl-4-keto-butyl]glutaramide Formula: C51H78N12O13 MolecularWeight: 1067.23762

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)N)C(=O)N(C(CCC(=O)N)C(=O)N)C(=O)C)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=C(C=C2)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N([C@@H](CCC(=O)N)C(=O)N)C(=O)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)O

InChI

InChI=1S/C51H78N12O13/c1-27(2)24-37(59-46(71)35(14-10-11-23-52)57-50(75)43(29(5)64)62-45(70)34(53)25-32-15-17-33(66)18-16-32)48(73)61-42(28(3)4)49(74)60-38(26-31-12-8-7-9-13-31)47(72)58-36(19-21-40(54)67)51(76)63(30(6)65)39(44(56)69)20-22-41(55)68/h7-9,12-13,15-18,27-29,34-39,42-43,64,66H,10-11,14,19-26,52-53H2,1-6H3,(H2,54,67)(H2,55,68)(H2,56,69)(H,57,75)(H,58,72)(H,59,71)(H,60,74)(H,61,73)(H,62,70)/t29-,34+,35+,36+,37+,38+,39+,42+,43+/m1/s1