(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C30H33ClN2O4 — CID 100546776

IUPAC(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)COc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C30H33ClN2O4/c1-36-25-15-9-12-23(18-25)20-33(29(34)21-37-28-17-8-7-16-26(28)31)27(19-22-10-3-2-4-11-22)30(35)32-24-13-5-6-14-24/h2-4,7-12,15-18,24,27H,5-6,13-14,19-21H2,1H3,(H,32,35)/t27-/m0/s1
InChIKeyGAFNJIVJWPCOBS-MHZLTWQESA-N
MW521.06 g/mol
LogP5.43
Rot. Bonds11

About (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100546776) has the molecular formula C30H33ClN2O4 and a molecular weight of 521.06 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100546776
Molecular FormulaC30H33ClN2O4
Molecular Weight521.06 g/mol
Exact Mass520.21
IUPAC Name(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)COc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C30H33ClN2O4/c1-36-25-15-9-12-23(18-25)20-33(29(34)21-37-28-17-8-7-16-26(28)31)27(19-22-10-3-2-4-11-22)30(35)32-24-13-5-6-14-24/h2-4,7-12,15-18,24,27H,5-6,13-14,19-21H2,1H3,(H,32,35)/t27-/m0/s1
InChIKeyGAFNJIVJWPCOBS-MHZLTWQESA-N
XLogP5.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100546785
N-cyclopentyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261274
2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132612233
N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133204750
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133261277
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176805
2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247839
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100649500
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100649561
2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250948
N-cyclopentyl-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263999
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100541914

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100546776) is (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1cccc(CN(C(=O)COc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1.
What is the InChIKey of (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is GAFNJIVJWPCOBS-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33ClN2O4/c1-36-25-15-9-12-23(18-25)20-33(29(34)21-37-28-17-8-7-16-26(28)31)27(19-22-10-3-2-4-11-22)30(35)32-24-13-5-6-14-24/h2-4,7-12,15-18,24,27H,5-6,13-14,19-21H2,1H3,(H,32,35)/t27-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 521.06 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100546776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).