(2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide

C29H33ClN2O3 — CID 100560742

IUPAC(2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12
InChIInChI=1S/C29H33ClN2O3/c1-2-26(29(34)31-24-11-4-3-5-12-24)32(19-21-15-17-23(30)18-16-21)28(33)20-35-27-14-8-10-22-9-6-7-13-25(22)27/h6-10,13-18,24,26H,2-5,11-12,19-20H2,1H3,(H,31,34)/t26-/m0/s1
InChIKeyUAJYPZRBJLMDNF-SANMLTNESA-N
MW493.05 g/mol
LogP6.13
Rot. Bonds9

About (2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide

(2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide (PubChem CID 100560742) has the molecular formula C29H33ClN2O3 and a molecular weight of 493.05 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide
PubChem CID100560742
Molecular FormulaC29H33ClN2O3
Molecular Weight493.05 g/mol
Exact Mass492.22
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12
InChIInChI=1S/C29H33ClN2O3/c1-2-26(29(34)31-24-11-4-3-5-12-24)32(19-21-15-17-23(30)18-16-21)28(33)20-35-27-14-8-10-22-9-6-7-13-25(22)27/h6-10,13-18,24,26H,2-5,11-12,19-20H2,1H3,(H,31,34)/t26-/m0/s1
InChIKeyUAJYPZRBJLMDNF-SANMLTNESA-N
XLogP6.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-2-[(4-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132613892
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132623087
(2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100604461
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132630551
(2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100562207
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100562213
N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132615744
2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-cyclohexylbutanamide
CID 132612093
N-tert-butyl-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132721568
N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132615742
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 100592578
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132614500

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide (CID 100560742) is (2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide?
The InChIKey is UAJYPZRBJLMDNF-SANMLTNESA-N. The full InChI is InChI=1S/C29H33ClN2O3/c1-2-26(29(34)31-24-11-4-3-5-12-24)32(19-21-15-17-23(30)18-16-21)28(33)20-35-27-14-8-10-22-9-6-7-13-25(22)27/h6-10,13-18,24,26H,2-5,11-12,19-20H2,1H3,(H,31,34)/t26-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide?
(2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide has a molecular weight of 493.05 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100560742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).