(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C31H35Cl2N3O5S — CID 125057826

IUPAC(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H35Cl2N3O5S/c1-21-12-15-25(16-13-21)42(39,40)36(28-10-6-7-11-29(28)41-3)20-30(37)35(19-23-14-17-26(32)27(33)18-23)22(2)31(38)34-24-8-4-5-9-24/h6-7,10-18,22,24H,4-5,8-9,19-20H2,1-3H3,(H,34,38)/t22-/m1/s1
InChIKeyOUEDTNCAFUISOA-JOCHJYFZSA-N
MW632.61 g/mol
LogP5.98
Rot. Bonds11

About (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 125057826) has the molecular formula C31H35Cl2N3O5S and a molecular weight of 632.61 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID125057826
Molecular FormulaC31H35Cl2N3O5S
Molecular Weight632.61 g/mol
Exact Mass631.17
IUPAC Name(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H35Cl2N3O5S/c1-21-12-15-25(16-13-21)42(39,40)36(28-10-6-7-11-29(28)41-3)20-30(37)35(19-23-14-17-26(32)27(33)18-23)22(2)31(38)34-24-8-4-5-9-24/h6-7,10-18,22,24H,4-5,8-9,19-20H2,1-3H3,(H,34,38)/t22-/m1/s1
InChIKeyOUEDTNCAFUISOA-JOCHJYFZSA-N
XLogP5.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.61
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132641220
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132643053
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132639295
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132692683
2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132629141
N-cyclopentyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132645460
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059505
(2R)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125058250
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125050198
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125060244
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100568267
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057490

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 125057826) is (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is OUEDTNCAFUISOA-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H35Cl2N3O5S/c1-21-12-15-25(16-13-21)42(39,40)36(28-10-6-7-11-29(28)41-3)20-30(37)35(19-23-14-17-26(32)27(33)18-23)22(2)31(38)34-24-8-4-5-9-24/h6-7,10-18,22,24H,4-5,8-9,19-20H2,1-3H3,(H,34,38)/t22-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 632.61 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125057826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).