4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

C47H38N6O11 — CID 78323792

IUPAC4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
SMILESCOc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)NC(=O)c4ccc(NC(=O)c5cccc(-c6ccccc6)c5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O
InChIInChI=1S/C47H38N6O11/c1-63-40-35(21-19-33(38(40)54)45(59)52-36-22-20-34(47(61)62)39(55)41(36)64-2)51-42(56)27-13-17-32(18-14-27)50-46(60)37(23-24-48)53-43(57)28-11-15-31(16-12-28)49-44(58)30-10-6-9-29(25-30)26-7-4-3-5-8-26/h3-22,25,37,54-55H,23H2,1-2H3,(H,49,58)(H,50,60)(H,51,56)(H,52,59)(H,53,57)(H,61,62)/t37-/m0/s1
InChIKeyTYIBKGCQWFZSLZ-QNGWXLTQSA-N
MW862.85 g/mol
LogP6.89
Rot. Bonds15

About 4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (PubChem CID 78323792) has the molecular formula C47H38N6O11 and a molecular weight of 862.85 g/mol. Its IUPAC name is 4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
PubChem CID78323792
Molecular FormulaC47H38N6O11
Molecular Weight862.85 g/mol
Exact Mass862.26
IUPAC Name4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
SMILESCOc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)NC(=O)c4ccc(NC(=O)c5cccc(-c6ccccc6)c5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O
InChIInChI=1S/C47H38N6O11/c1-63-40-35(21-19-33(38(40)54)45(59)52-36-22-20-34(47(61)62)39(55)41(36)64-2)51-42(56)27-13-17-32(18-14-27)50-46(60)37(23-24-48)53-43(57)28-11-15-31(16-12-28)49-44(58)30-10-6-9-29(25-30)26-7-4-3-5-8-26/h3-22,25,37,54-55H,23H2,1-2H3,(H,49,58)(H,50,60)(H,51,56)(H,52,59)(H,53,57)(H,61,62)/t37-/m0/s1
InChIKeyTYIBKGCQWFZSLZ-QNGWXLTQSA-N
XLogP6.89
TPSA265.51 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500862.85
LogP ≤ 56.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid with MolForge

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Related Compounds

4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
CID 137429954
2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[3-(3-methyldiazirin-3-yl)-2-[[4-[(4-prop-2-ynoxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid
CID 146626214
2-hydroxy-3-methoxy-4-[[3-methoxy-4-[[5-[[(2S)-2-[[4-(quinoxaline-6-carbonylamino)benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]benzoyl]amino]benzoic acid
CID 169195651
N-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(Z)-3-fluoro-2-oxo-4-phenylbut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide
CID 158206498
4-[[4-[[4-[[4-amino-4-oxo-2-[[4-(2-phenoxypropanoylamino)benzoyl]amino]butanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 146663112
4-[[4-[[4-[[(2S)-2-[[4-[2-(4-cyanophenyl)ethynyl]benzoyl]amino]-3-[3-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
CID 170368883
4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 175004756
prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[(4-nitrobenzoyl)amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate
CID 90344685
N-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-2-oxopent-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide
CID 158206499
acetonitrile;4-[[4-[[4-[[2-[[4-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
CID 144684004
4-[[4-[[4-[[(2R)-4-[4-[(E)-4-(1,3-benzodioxol-5-yl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
CID 159164904
4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(6-cyanopyridine-3-carbonyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid
CID 154931786

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?
The IUPAC name of 4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (CID 78323792) is 4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?
The canonical SMILES for 4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)NC(=O)c4ccc(NC(=O)c5cccc(-c6ccccc6)c5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O.
What is the InChIKey of 4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?
The InChIKey is TYIBKGCQWFZSLZ-QNGWXLTQSA-N. The full InChI is InChI=1S/C47H38N6O11/c1-63-40-35(21-19-33(38(40)54)45(59)52-36-22-20-34(47(61)62)39(55)41(36)64-2)51-42(56)27-13-17-32(18-14-27)50-46(60)37(23-24-48)53-43(57)28-11-15-31(16-12-28)49-44(58)30-10-6-9-29(25-30)26-7-4-3-5-8-26/h3-22,25,37,54-55H,23H2,1-2H3,(H,49,58)(H,50,60)(H,51,56)(H,52,59)(H,53,57)(H,61,62)/t37-/m0/s1.
What are the key properties of 4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?
4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid has a molecular weight of 862.85 g/mol, XLogP of 6.89, 15 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is sourced from PubChem (CID 78323792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).