3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid

C30H35N3O4 — CID 59032290

IUPAC3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid
SMILESC[C@@H](C1CCCCC1)N(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C30H35N3O4/c1-21(23-7-3-2-4-8-23)33(30(37)32-27-16-15-24-9-5-6-10-26(24)19-27)20-22-11-13-25(14-12-22)29(36)31-18-17-28(34)35/h5-6,9-16,19,21,23H,2-4,7-8,17-18,20H2,1H3,(H,31,36)(H,32,37)(H,34,35)/t21-/m0/s1
InChIKeyRAABPDBYBMQCRY-NRFANRHFSA-N
MW501.63 g/mol
LogP6.05
Rot. Bonds9

About 3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 59032290) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid
PubChem CID59032290
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid
SMILESC[C@@H](C1CCCCC1)N(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C30H35N3O4/c1-21(23-7-3-2-4-8-23)33(30(37)32-27-16-15-24-9-5-6-10-26(24)19-27)20-22-11-13-25(14-12-22)29(36)31-18-17-28(34)35/h5-6,9-16,19,21,23H,2-4,7-8,17-18,20H2,1H3,(H,31,36)(H,32,37)(H,34,35)/t21-/m0/s1
InChIKeyRAABPDBYBMQCRY-NRFANRHFSA-N
XLogP6.05
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

N-[3-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]naphthalene-2-carboxamide
CID 55580575
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CID 22502194
3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 10231994
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CID 18346958
3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 18347014
1-benzyl-3-(4-chlorophenyl)-1-(1-cyclopropylethyl)urea
CID 550184
3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742243
3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 10231455
3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 67487597
3-[[4-[[4-cyclohexyl-N-[(3-hydroxyphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142140685
3-[2-methylpropyl-[3-(naphthalene-2-carbonylamino)propanoyl]amino]propanoic acid
CID 119189971
3-[[4-[[4-cyclohexyl-N-[(3-iodophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid (CID 59032290) is 3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid is C[C@@H](C1CCCCC1)N(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of 3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is RAABPDBYBMQCRY-NRFANRHFSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-21(23-7-3-2-4-8-23)33(30(37)32-27-16-15-24-9-5-6-10-26(24)19-27)20-22-11-13-25(14-12-22)29(36)31-18-17-28(34)35/h5-6,9-16,19,21,23H,2-4,7-8,17-18,20H2,1H3,(H,31,36)(H,32,37)(H,34,35)/t21-/m0/s1.
What are the key properties of 3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 501.63 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59032290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).