(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]prolyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C52H84N12O13 MolecularWeight: 1085.29596

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NC(=O)C(CC(C)C)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H](CC(C)C)N

InChI

InChI=1S/C52H84N12O13/c1-9-29(6)41(61-44(68)35(54)21-27(2)3)48(72)59-38(24-33-25-55-26-56-33)51(75)64-20-12-14-40(64)47(71)63-43(31(8)66)49(73)57-36(13-10-11-19-53)45(69)58-37(22-28(4)5)46(70)62-42(30(7)65)50(74)60-39(52(76)77)23-32-15-17-34(67)18-16-32/h15-18,25-31,35-43,65-67H,9-14,19-24,53-54H2,1-8H3,(H,55,56)(H,57,73)(H,58,69)(H,59,72)(H,60,74)(H,61,68)(H,62,70)(H,63,71)(H,76,77)/t29-,30+,31+,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1