1-[[3-[(4-phenylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid

C31H29N3O4 — CID 57423575

IUPAC1-[[3-[(4-phenylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccccc2)cc1)Nc1cc2ccccc2cc1C(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C31H29N3O4/c35-28(34-31(29(36)37)17-7-2-8-18-31)26-19-23-11-5-6-12-24(23)20-27(26)33-30(38)32-25-15-13-22(14-16-25)21-9-3-1-4-10-21/h1,3-6,9-16,19-20H,2,7-8,17-18H2,(H,34,35)(H,36,37)(H2,32,33,38)
InChIKeyPQZZLAYSQCXDTL-UHFFFAOYSA-N
MW507.59 g/mol
LogP6.67
Rot. Bonds6

About 1-[[3-[(4-phenylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[3-[(4-phenylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 57423575) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-[[3-[(4-phenylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[(4-phenylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID57423575
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Name1-[[3-[(4-phenylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccccc2)cc1)Nc1cc2ccccc2cc1C(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C31H29N3O4/c35-28(34-31(29(36)37)17-7-2-8-18-31)26-19-23-11-5-6-12-24(23)20-27(26)33-30(38)32-25-15-13-22(14-16-25)21-9-3-1-4-10-21/h1,3-6,9-16,19-20H,2,7-8,17-18H2,(H,34,35)(H,36,37)(H2,32,33,38)
InChIKeyPQZZLAYSQCXDTL-UHFFFAOYSA-N
XLogP6.67
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190823
1-[(4-fluorophenyl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 43163270
1-[(2-methylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 43341683
1-(quinoline-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 22712404
1-[(5-acetamido-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 119350557
1-[(2-iodophenyl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 61184494
1-[(4-carbamoylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61186362
4-methoxycarbonyl-4-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 69349640
1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 22503951
1-[(2-fluorobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81164018
1-[(2,4-difluorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 24708713
1-[[2-phenyl-5-(trifluoromethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylic acid
CID 86271032

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-phenylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[3-[(4-phenylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 57423575) is 1-[[3-[(4-phenylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-[(4-phenylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[3-[(4-phenylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(-c2ccccc2)cc1)Nc1cc2ccccc2cc1C(=O)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[3-[(4-phenylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is PQZZLAYSQCXDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4/c35-28(34-31(29(36)37)17-7-2-8-18-31)26-19-23-11-5-6-12-24(23)20-27(26)33-30(38)32-25-15-13-22(14-16-25)21-9-3-1-4-10-21/h1,3-6,9-16,19-20H,2,7-8,17-18H2,(H,34,35)(H,36,37)(H2,32,33,38).
What are the key properties of 1-[[3-[(4-phenylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[3-[(4-phenylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 507.59 g/mol, XLogP of 6.67, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-phenylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57423575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).