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

C44H42N6O11 — CID 146663112

IUPAC4-[[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
SMILESCC(C)Oc1c(NC(=O)c2ccc(NC(=O)C(CC(N)=O)NC(=O)c3ccc(NC(=O)C(C)Oc4ccccc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIInChI=1S/C44H42N6O11/c1-24(2)60-38-34(22-21-33(37(38)52)42(56)47-30-19-13-28(14-20-30)44(58)59)49-40(54)26-11-17-31(18-12-26)48-43(57)35(23-36(45)51)50-41(55)27-9-15-29(16-10-27)46-39(53)25(3)61-32-7-5-4-6-8-32/h4-22,24-25,35,52H,23H2,1-3H3,(H2,45,51)(H,46,53)(H,47,56)(H,48,57)(H,49,54)(H,50,55)(H,58,59)
InChIKeyOATBXDGYZOZEPQ-UHFFFAOYSA-N
MW830.85 g/mol
LogP5.40
Rot. Bonds17

About 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

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 (PubChem CID 146663112) has the molecular formula C44H42N6O11 and a molecular weight of 830.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID146663112
Molecular FormulaC44H42N6O11
Molecular Weight830.85 g/mol
Exact Mass830.29
IUPAC Name4-[[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
SMILESCC(C)Oc1c(NC(=O)c2ccc(NC(=O)C(CC(N)=O)NC(=O)c3ccc(NC(=O)C(C)Oc4ccccc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIInChI=1S/C44H42N6O11/c1-24(2)60-38-34(22-21-33(37(38)52)42(56)47-30-19-13-28(14-20-30)44(58)59)49-40(54)26-11-17-31(18-12-26)48-43(57)35(23-36(45)51)50-41(55)27-9-15-29(16-10-27)46-39(53)25(3)61-32-7-5-4-6-8-32/h4-22,24-25,35,52H,23H2,1-3H3,(H2,45,51)(H,46,53)(H,47,56)(H,48,57)(H,49,54)(H,50,55)(H,58,59)
InChIKeyOATBXDGYZOZEPQ-UHFFFAOYSA-N
XLogP5.40
TPSA264.58 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.85
LogP ≤ 55.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
(2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide
CID 146663072
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-[[(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-[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-[[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
4-[[(2S)-2-phenoxypropanoyl]amino]benzoic acid
CID 1365740
prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate
CID 142533823
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
4-[[4-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide
CID 163123808

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1c(NC(=O)c2ccc(NC(=O)C(CC(N)=O)NC(=O)c3ccc(NC(=O)C(C)Oc4ccccc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O.
What is the InChIKey of 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?
The InChIKey is OATBXDGYZOZEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N6O11/c1-24(2)60-38-34(22-21-33(37(38)52)42(56)47-30-19-13-28(14-20-30)44(58)59)49-40(54)26-11-17-31(18-12-26)48-43(57)35(23-36(45)51)50-41(55)27-9-15-29(16-10-27)46-39(53)25(3)61-32-7-5-4-6-8-32/h4-22,24-25,35,52H,23H2,1-3H3,(H2,45,51)(H,46,53)(H,47,56)(H,48,57)(H,49,54)(H,50,55)(H,58,59).
What are the key properties of 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?
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 has a molecular weight of 830.85 g/mol, XLogP of 5.40, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146663112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).