(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide

C31H35Cl2N3O5S — CID 125094737

IUPAC(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H35Cl2N3O5S/c1-3-41-29-14-7-6-13-28(29)36(42(39,40)27-17-15-24(32)16-18-27)21-30(37)35(20-23-9-8-10-25(33)19-23)22(2)31(38)34-26-11-4-5-12-26/h6-10,13-19,22,26H,3-5,11-12,20-21H2,1-2H3,(H,34,38)/t22-/m1/s1
InChIKeyMREPILALJPORED-JOCHJYFZSA-N
MW632.61 g/mol
LogP6.06
Rot. Bonds12

About (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide

(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 125094737) has the molecular formula C31H35Cl2N3O5S and a molecular weight of 632.61 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID125094737
Molecular FormulaC31H35Cl2N3O5S
Molecular Weight632.61 g/mol
Exact Mass631.17
IUPAC Name(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H35Cl2N3O5S/c1-3-41-29-14-7-6-13-28(29)36(42(39,40)27-17-15-24(32)16-18-27)21-30(37)35(20-23-9-8-10-25(33)19-23)22(2)31(38)34-26-11-4-5-12-26/h6-10,13-19,22,26H,3-5,11-12,20-21H2,1-2H3,(H,34,38)/t22-/m1/s1
InChIKeyMREPILALJPORED-JOCHJYFZSA-N
XLogP6.06
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.61
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261626
2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248024
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059505
2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133201369
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125062022
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132640421
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132646123
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100500460
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100596343
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125056069
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125094692
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198443

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 125094737) is (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is MREPILALJPORED-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H35Cl2N3O5S/c1-3-41-29-14-7-6-13-28(29)36(42(39,40)27-17-15-24(32)16-18-27)21-30(37)35(20-23-9-8-10-25(33)19-23)22(2)31(38)34-26-11-4-5-12-26/h6-10,13-19,22,26H,3-5,11-12,20-21H2,1-2H3,(H,34,38)/t22-/m1/s1.
What are the key properties of (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 632.61 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125094737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).