(2R)-N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C32H38FN3O4S — CID 125087306

IUPAC(2R)-N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1cccc(C)c1N(CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C32H38FN3O4S/c1-23-12-11-13-24(2)31(23)36(41(3,39)40)22-30(37)35(21-26-16-7-10-19-28(26)33)29(20-25-14-5-4-6-15-25)32(38)34-27-17-8-9-18-27/h4-7,10-16,19,27,29H,8-9,17-18,20-22H2,1-3H3,(H,34,38)/t29-/m1/s1
InChIKeyFCKPHTLIBWSESM-GDLZYMKVSA-N
MW579.74 g/mol
LogP4.91
Rot. Bonds11

About (2R)-N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125087306) has the molecular formula C32H38FN3O4S and a molecular weight of 579.74 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125087306
Molecular FormulaC32H38FN3O4S
Molecular Weight579.74 g/mol
Exact Mass579.26
IUPAC Name(2R)-N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1cccc(C)c1N(CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C32H38FN3O4S/c1-23-12-11-13-24(2)31(23)36(41(3,39)40)22-30(37)35(21-26-16-7-10-19-28(26)33)29(20-25-14-5-4-6-15-25)32(38)34-27-17-8-9-18-27/h4-7,10-16,19,27,29H,8-9,17-18,20-22H2,1-3H3,(H,34,38)/t29-/m1/s1
InChIKeyFCKPHTLIBWSESM-GDLZYMKVSA-N
XLogP4.91
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.74
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125088183
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100608023
N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248980
(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125100187
N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248638
(2S)-2-[(4-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505915
(2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100608364
N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176380
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248644
(2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125080076
(2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100511144
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)-N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 125087306) is (2R)-N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is FCKPHTLIBWSESM-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H38FN3O4S/c1-23-12-11-13-24(2)31(23)36(41(3,39)40)22-30(37)35(21-26-16-7-10-19-28(26)33)29(20-25-14-5-4-6-15-25)32(38)34-27-17-8-9-18-27/h4-7,10-16,19,27,29H,8-9,17-18,20-22H2,1-3H3,(H,34,38)/t29-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 579.74 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125087306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).