(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C31H36FN3O5S — CID 100515395

IUPAC(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C31H36FN3O5S/c1-40-28-18-16-27(17-19-28)35(41(2,38)39)22-30(36)34(21-24-12-14-25(32)15-13-24)29(20-23-8-4-3-5-9-23)31(37)33-26-10-6-7-11-26/h3-5,8-9,12-19,26,29H,6-7,10-11,20-22H2,1-2H3,(H,33,37)/t29-/m0/s1
InChIKeySPMBFCNJERKGJZ-LJAQVGFWSA-N
MW581.71 g/mol
LogP4.30
Rot. Bonds12

About (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100515395) has the molecular formula C31H36FN3O5S and a molecular weight of 581.71 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID100515395
Molecular FormulaC31H36FN3O5S
Molecular Weight581.71 g/mol
Exact Mass581.24
IUPAC Name(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C31H36FN3O5S/c1-40-28-18-16-27(17-19-28)35(41(2,38)39)22-30(36)34(21-24-12-14-25(32)15-13-24)29(20-23-8-4-3-5-9-23)31(37)33-26-10-6-7-11-26/h3-5,8-9,12-19,26,29H,6-7,10-11,20-22H2,1-2H3,(H,33,37)/t29-/m0/s1
InChIKeySPMBFCNJERKGJZ-LJAQVGFWSA-N
XLogP4.30
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125100621
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133248981
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133252565
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 100621562
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125075415
2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249636
(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092939
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100515370
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125084135
(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125098330
(2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125083927
2-[benzyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175713

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 100515395) is (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is SPMBFCNJERKGJZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36FN3O5S/c1-40-28-18-16-27(17-19-28)35(41(2,38)39)22-30(36)34(21-24-12-14-25(32)15-13-24)29(20-23-8-4-3-5-9-23)31(37)33-26-10-6-7-11-26/h3-5,8-9,12-19,26,29H,6-7,10-11,20-22H2,1-2H3,(H,33,37)/t29-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 581.71 g/mol, XLogP of 4.30, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100515395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).