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

C37H39Cl2N3O5S — CID 100530548

IUPAC(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C37H39Cl2N3O5S/c1-2-47-32-19-21-33(22-20-32)48(45,46)42(31-15-7-4-8-16-31)26-36(43)41(25-28-17-18-29(38)24-34(28)39)35(23-27-11-5-3-6-12-27)37(44)40-30-13-9-10-14-30/h3-8,11-12,15-22,24,30,35H,2,9-10,13-14,23,25-26H2,1H3,(H,40,44)/t35-/m0/s1
InChIKeyBRJFAQHBDKAMRN-DHUJRADRSA-N
MW708.71 g/mol
LogP7.29
Rot. Bonds14

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

(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100530548) has the molecular formula C37H39Cl2N3O5S and a molecular weight of 708.71 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID100530548
Molecular FormulaC37H39Cl2N3O5S
Molecular Weight708.71 g/mol
Exact Mass707.20
IUPAC Name(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C37H39Cl2N3O5S/c1-2-47-32-19-21-33(22-20-32)48(45,46)42(31-15-7-4-8-16-31)26-36(43)41(25-28-17-18-29(38)24-34(28)39)35(23-27-11-5-3-6-12-27)37(44)40-30-13-9-10-14-30/h3-8,11-12,15-22,24,30,35H,2,9-10,13-14,23,25-26H2,1H3,(H,40,44)/t35-/m0/s1
InChIKeyBRJFAQHBDKAMRN-DHUJRADRSA-N
XLogP7.29
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.71
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251094
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133251071
(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100530672
2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247998
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125050216
N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248671
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250954
2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133196660
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100597309
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247705
2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177385
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125088617

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 100530548) is (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccccc2)cc1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is BRJFAQHBDKAMRN-DHUJRADRSA-N. The full InChI is InChI=1S/C37H39Cl2N3O5S/c1-2-47-32-19-21-33(22-20-32)48(45,46)42(31-15-7-4-8-16-31)26-36(43)41(25-28-17-18-29(38)24-34(28)39)35(23-27-11-5-3-6-12-27)37(44)40-30-13-9-10-14-30/h3-8,11-12,15-22,24,30,35H,2,9-10,13-14,23,25-26H2,1H3,(H,40,44)/t35-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 708.71 g/mol, XLogP of 7.29, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100530548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).