(2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C29H29Cl3N2O2 — CID 100508712

IUPAC(2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H29Cl3N2O2/c30-23-13-10-21(11-14-23)19-34(28(35)18-22-12-15-25(31)26(32)16-22)27(17-20-6-2-1-3-7-20)29(36)33-24-8-4-5-9-24/h1-3,6-7,10-16,24,27H,4-5,8-9,17-19H2,(H,33,36)/t27-/m0/s1
InChIKeyYQQWNOPERDMEFB-MHZLTWQESA-N
MW543.92 g/mol
LogP6.89
Rot. Bonds9

About (2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100508712) has the molecular formula C29H29Cl3N2O2 and a molecular weight of 543.92 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100508712
Molecular FormulaC29H29Cl3N2O2
Molecular Weight543.92 g/mol
Exact Mass542.13
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H29Cl3N2O2/c30-23-13-10-21(11-14-23)19-34(28(35)18-22-12-15-25(31)26(32)16-22)27(17-20-6-2-1-3-7-20)29(36)33-24-8-4-5-9-24/h1-3,6-7,10-16,24,27H,4-5,8-9,17-19H2,(H,33,36)/t27-/m0/s1
InChIKeyYQQWNOPERDMEFB-MHZLTWQESA-N
XLogP6.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.92
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177876
2-[benzyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263656
2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251462
(2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100656637
(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504223
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100656589
(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603817
N-cyclopentyl-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133251577
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133251482
2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248504
2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177873
(2R)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585890

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100508712) is (2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is YQQWNOPERDMEFB-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29Cl3N2O2/c30-23-13-10-21(11-14-23)19-34(28(35)18-22-12-15-25(31)26(32)16-22)27(17-20-6-2-1-3-7-20)29(36)33-24-8-4-5-9-24/h1-3,6-7,10-16,24,27H,4-5,8-9,17-19H2,(H,33,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 543.92 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100508712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).