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

C31H36FN3O4S — CID 125087279

IUPAC(2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C31H36FN3O4S/c1-23-10-8-13-25(18-23)21-34(30(36)22-35(40(2,38)39)28-17-9-14-26(32)20-28)29(19-24-11-4-3-5-12-24)31(37)33-27-15-6-7-16-27/h3-5,8-14,17-18,20,27,29H,6-7,15-16,19,21-22H2,1-2H3,(H,33,37)/t29-/m1/s1
InChIKeyFBDPXSPYORXPMU-GDLZYMKVSA-N
MW565.71 g/mol
LogP4.60
Rot. Bonds11

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

(2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125087279) has the molecular formula C31H36FN3O4S and a molecular weight of 565.71 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125087279
Molecular FormulaC31H36FN3O4S
Molecular Weight565.71 g/mol
Exact Mass565.24
IUPAC Name(2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C31H36FN3O4S/c1-23-10-8-13-25(18-23)21-34(30(36)22-35(40(2,38)39)28-17-9-14-26(32)20-28)29(19-24-11-4-3-5-12-24)31(37)33-27-15-6-7-16-27/h3-5,8-14,17-18,20,27,29H,6-7,15-16,19,21-22H2,1-2H3,(H,33,37)/t29-/m1/s1
InChIKeyFBDPXSPYORXPMU-GDLZYMKVSA-N
XLogP4.60
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.71
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132619841
2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175684
(2R)-2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125074383
(2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125088962
(2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100578544
2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195969
(2R)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100679182
(2R)-N-cyclopentyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125081720
(2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125080076
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125081665
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125097529
(2S)-N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100583216

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 125087279) is (2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is FBDPXSPYORXPMU-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H36FN3O4S/c1-23-10-8-13-25(18-23)21-34(30(36)22-35(40(2,38)39)28-17-9-14-26(32)20-28)29(19-24-11-4-3-5-12-24)31(37)33-27-15-6-7-16-27/h3-5,8-14,17-18,20,27,29H,6-7,15-16,19,21-22H2,1-2H3,(H,33,37)/t29-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 565.71 g/mol, XLogP of 4.60, 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-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125087279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).