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

C31H35N3O5 — CID 1112068

IUPACN-[(2S)-1-(cycloheptylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C31H35N3O5/c1-39-25-18-14-22(15-19-25)29(36)33-27-11-7-6-10-26(27)30(37)34-28(20-21-12-16-24(35)17-13-21)31(38)32-23-8-4-2-3-5-9-23/h6-7,10-19,23,28,35H,2-5,8-9,20H2,1H3,(H,32,38)(H,33,36)(H,34,37)/t28-/m0/s1
InChIKeyRHYLBMWDHSPNJT-NDEPHWFRSA-N
MW529.64 g/mol
LogP4.83
Rot. Bonds9

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

N-[(2S)-1-(cycloheptylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide (PubChem CID 1112068) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-[(2S)-1-(cycloheptylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cycloheptylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
PubChem CID1112068
Molecular FormulaC31H35N3O5
Molecular Weight529.64 g/mol
Exact Mass529.26
IUPAC NameN-[(2S)-1-(cycloheptylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C31H35N3O5/c1-39-25-18-14-22(15-19-25)29(36)33-27-11-7-6-10-26(27)30(37)34-28(20-21-12-16-24(35)17-13-21)31(38)32-23-8-4-2-3-5-9-23/h6-7,10-19,23,28,35H,2-5,8-9,20H2,1H3,(H,32,38)(H,33,36)(H,34,37)/t28-/m0/s1
InChIKeyRHYLBMWDHSPNJT-NDEPHWFRSA-N
XLogP4.83
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-(cycloheptylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide with MolForge

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Related Compounds

N-[3-(4-hydroxyphenyl)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 3123999
N-[1-(2-bromoanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 3124002
N-[(2R)-3-(4-hydroxyphenyl)-1-(3-methylanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 1112073
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-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
methyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178227
N-cyclohexyl-2-[2-(4-methoxyphenoxy)butanoylamino]benzamide
CID 21368361
2-benzamido-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 41011047
2-[(4-methoxybenzoyl)amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 78809748
N-(2-amino-1-cyclopropylethyl)-2-[(4-methoxybenzoyl)amino]benzamide;hydrochloride
CID 119617488
N-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 1112023

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cycloheptylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide?
The IUPAC name of N-[(2S)-1-(cycloheptylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide (CID 1112068) is N-[(2S)-1-(cycloheptylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide.
What is the SMILES notation for N-[(2S)-1-(cycloheptylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide?
The canonical SMILES for N-[(2S)-1-(cycloheptylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide is COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCCCCC2)cc1.
What is the InChIKey of N-[(2S)-1-(cycloheptylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide?
The InChIKey is RHYLBMWDHSPNJT-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-39-25-18-14-22(15-19-25)29(36)33-27-11-7-6-10-26(27)30(37)34-28(20-21-12-16-24(35)17-13-21)31(38)32-23-8-4-2-3-5-9-23/h6-7,10-19,23,28,35H,2-5,8-9,20H2,1H3,(H,32,38)(H,33,36)(H,34,37)/t28-/m0/s1.
What are the key properties of N-[(2S)-1-(cycloheptylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide?
N-[(2S)-1-(cycloheptylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide has a molecular weight of 529.64 g/mol, XLogP of 4.83, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cycloheptylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide is sourced from PubChem (CID 1112068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).