(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C30H32Cl2FN3O4S — CID 125089144

IUPAC(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C30H32Cl2FN3O4S/c1-41(39,40)36(24-15-16-27(33)26(32)18-24)20-29(37)35(19-22-11-5-8-14-25(22)31)28(17-21-9-3-2-4-10-21)30(38)34-23-12-6-7-13-23/h2-5,8-11,14-16,18,23,28H,6-7,12-13,17,19-20H2,1H3,(H,34,38)/t28-/m1/s1
InChIKeyGOLIHDOLHNHGMM-MUUNZHRXSA-N
MW620.57 g/mol
LogP5.60
Rot. Bonds11

About (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125089144) has the molecular formula C30H32Cl2FN3O4S and a molecular weight of 620.57 g/mol. Its IUPAC name is (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID125089144
Molecular FormulaC30H32Cl2FN3O4S
Molecular Weight620.57 g/mol
Exact Mass619.15
IUPAC Name(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C30H32Cl2FN3O4S/c1-41(39,40)36(24-15-16-27(33)26(32)18-24)20-29(37)35(19-22-11-5-8-14-25(22)31)28(17-21-9-3-2-4-10-21)30(38)34-23-12-6-7-13-23/h2-5,8-11,14-16,18,23,28H,6-7,12-13,17,19-20H2,1H3,(H,34,38)/t28-/m1/s1
InChIKeyGOLIHDOLHNHGMM-MUUNZHRXSA-N
XLogP5.60
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248703
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093653
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100660756
(2R)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125095139
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536024
N-cyclopentyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248656
(2R)-2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125103248
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176764
(2R)-2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125076765
(2R)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125088653
2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132622671
N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248723

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125089144) is (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is GOLIHDOLHNHGMM-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H32Cl2FN3O4S/c1-41(39,40)36(24-15-16-27(33)26(32)18-24)20-29(37)35(19-22-11-5-8-14-25(22)31)28(17-21-9-3-2-4-10-21)30(38)34-23-12-6-7-13-23/h2-5,8-11,14-16,18,23,28H,6-7,12-13,17,19-20H2,1H3,(H,34,38)/t28-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 620.57 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125089144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).