4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid

C45H41N7O10 — CID 154931792

IUPAC4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid
SMILESCCCOc1c(NC(=O)c2ccc(NC(=O)[C@H](CC(N)=O)NC(=O)c3ccc(CCNC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIInChI=1S/C45H41N7O10/c1-2-23-62-39-35(20-19-34(38(39)54)43(58)49-32-17-13-31(14-18-32)45(60)61)51-41(56)30-11-15-33(16-12-30)50-44(59)36(24-37(47)53)52-42(57)29-7-3-26(4-8-29)21-22-48-40(55)28-9-5-27(25-46)6-10-28/h3-20,36,54H,2,21-24H2,1H3,(H2,47,53)(H,48,55)(H,49,58)(H,50,59)(H,51,56)(H,52,57)(H,60,61)/t36-/m0/s1
InChIKeyKESMRCNCPZYDMA-BHVANESWSA-N
MW839.86 g/mol
LogP4.84
Rot. Bonds18

About 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid

4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid (PubChem CID 154931792) has the molecular formula C45H41N7O10 and a molecular weight of 839.86 g/mol. Its IUPAC name is 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid
PubChem CID154931792
Molecular FormulaC45H41N7O10
Molecular Weight839.86 g/mol
Exact Mass839.29
IUPAC Name4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid
SMILESCCCOc1c(NC(=O)c2ccc(NC(=O)[C@H](CC(N)=O)NC(=O)c3ccc(CCNC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIInChI=1S/C45H41N7O10/c1-2-23-62-39-35(20-19-34(38(39)54)43(58)49-32-17-13-31(14-18-32)45(60)61)51-41(56)30-11-15-33(16-12-30)50-44(59)36(24-37(47)53)52-42(57)29-7-3-26(4-8-29)21-22-48-40(55)28-9-5-27(25-46)6-10-28/h3-20,36,54H,2,21-24H2,1H3,(H2,47,53)(H,48,55)(H,49,58)(H,50,59)(H,51,56)(H,52,57)(H,60,61)/t36-/m0/s1
InChIKeyKESMRCNCPZYDMA-BHVANESWSA-N
XLogP4.84
TPSA279.14 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.86
LogP ≤ 54.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid with MolForge

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Related Compounds

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
4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 146663107
4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 146663113
2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide
CID 146663125
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-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid
CID 161304298
4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 139555497
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
4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid
CID 161201767
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-[[(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
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid?
The IUPAC name of 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid (CID 154931792) is 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid is CCCOc1c(NC(=O)c2ccc(NC(=O)[C@H](CC(N)=O)NC(=O)c3ccc(CCNC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O.
What is the InChIKey of 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid?
The InChIKey is KESMRCNCPZYDMA-BHVANESWSA-N. The full InChI is InChI=1S/C45H41N7O10/c1-2-23-62-39-35(20-19-34(38(39)54)43(58)49-32-17-13-31(14-18-32)45(60)61)51-41(56)30-11-15-33(16-12-30)50-44(59)36(24-37(47)53)52-42(57)29-7-3-26(4-8-29)21-22-48-40(55)28-9-5-27(25-46)6-10-28/h3-20,36,54H,2,21-24H2,1H3,(H2,47,53)(H,48,55)(H,49,58)(H,50,59)(H,51,56)(H,52,57)(H,60,61)/t36-/m0/s1.
What are the key properties of 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid?
4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid has a molecular weight of 839.86 g/mol, XLogP of 4.84, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 154931792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).