N-[(2R)-3-(4-hydroxyphenyl)-1-(3-methylanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide

C31H29N3O5 — CID 1112073

IUPACN-[(2R)-3-(4-hydroxyphenyl)-1-(3-methylanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C31H29N3O5/c1-20-6-5-7-23(18-20)32-31(38)28(19-21-10-14-24(35)15-11-21)34-30(37)26-8-3-4-9-27(26)33-29(36)22-12-16-25(39-2)17-13-22/h3-18,28,35H,19H2,1-2H3,(H,32,38)(H,33,36)(H,34,37)/t28-/m1/s1
InChIKeySISPGKCWBFVPKN-MUUNZHRXSA-N
MW523.59 g/mol
LogP4.94
Rot. Bonds9

About N-[(2R)-3-(4-hydroxyphenyl)-1-(3-methylanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide

N-[(2R)-3-(4-hydroxyphenyl)-1-(3-methylanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide (PubChem CID 1112073) has the molecular formula C31H29N3O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[(2R)-3-(4-hydroxyphenyl)-1-(3-methylanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-hydroxyphenyl)-1-(3-methylanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
PubChem CID1112073
Molecular FormulaC31H29N3O5
Molecular Weight523.59 g/mol
Exact Mass523.21
IUPAC NameN-[(2R)-3-(4-hydroxyphenyl)-1-(3-methylanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C31H29N3O5/c1-20-6-5-7-23(18-20)32-31(38)28(19-21-10-14-24(35)15-11-21)34-30(37)26-8-3-4-9-27(26)33-29(36)22-12-16-25(39-2)17-13-22/h3-18,28,35H,19H2,1-2H3,(H,32,38)(H,33,36)(H,34,37)/t28-/m1/s1
InChIKeySISPGKCWBFVPKN-MUUNZHRXSA-N
XLogP4.94
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzamido-N-[(2S)-1-(3-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 1340046
N-[1-(2-bromoanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 3124002
N-[3-(4-hydroxyphenyl)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 3123999
N-[(2S)-1-(cycloheptylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 1112068
4-methoxy-N-[(2S)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9341786
3-(4-hydroxyphenyl)-2-[[2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 13293155
2-[(4-methoxybenzoyl)amino]-N-[(2S)-1-[2-(4-methoxybenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 27442036
N-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 1112023
N-[(2R)-1-anilino-3-methyl-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 1203053
N-[(4-methoxyphenyl)methyl]-2-[(3-methylbenzoyl)amino]benzamide
CID 26549729
ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 11431698
4-[(4-hydroxyphenyl)methyl]-N-(3-methylphenyl)benzamide
CID 167167317

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-hydroxyphenyl)-1-(3-methylanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide?
The IUPAC name of N-[(2R)-3-(4-hydroxyphenyl)-1-(3-methylanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide (CID 1112073) is N-[(2R)-3-(4-hydroxyphenyl)-1-(3-methylanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide.
What is the SMILES notation for N-[(2R)-3-(4-hydroxyphenyl)-1-(3-methylanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide?
The canonical SMILES for N-[(2R)-3-(4-hydroxyphenyl)-1-(3-methylanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide is COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of N-[(2R)-3-(4-hydroxyphenyl)-1-(3-methylanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide?
The InChIKey is SISPGKCWBFVPKN-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H29N3O5/c1-20-6-5-7-23(18-20)32-31(38)28(19-21-10-14-24(35)15-11-21)34-30(37)26-8-3-4-9-27(26)33-29(36)22-12-16-25(39-2)17-13-22/h3-18,28,35H,19H2,1-2H3,(H,32,38)(H,33,36)(H,34,37)/t28-/m1/s1.
What are the key properties of N-[(2R)-3-(4-hydroxyphenyl)-1-(3-methylanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide?
N-[(2R)-3-(4-hydroxyphenyl)-1-(3-methylanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide has a molecular weight of 523.59 g/mol, XLogP of 4.94, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-hydroxyphenyl)-1-(3-methylanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide is sourced from PubChem (CID 1112073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).