(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide

C36H38FN3O5S — CID 125100621

IUPAC(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C36H38FN3O5S/c1-46(43,44)40(31-20-22-33(23-21-31)45-32-14-6-3-7-15-32)26-35(41)39(25-28-16-18-29(37)19-17-28)34(24-27-10-4-2-5-11-27)36(42)38-30-12-8-9-13-30/h2-7,10-11,14-23,30,34H,8-9,12-13,24-26H2,1H3,(H,38,42)/t34-/m1/s1
InChIKeySYQDTVAAQXWLIM-UUWRZZSWSA-N
MW643.78 g/mol
LogP6.08
Rot. Bonds13

About (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125100621) has the molecular formula C36H38FN3O5S and a molecular weight of 643.78 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID125100621
Molecular FormulaC36H38FN3O5S
Molecular Weight643.78 g/mol
Exact Mass643.25
IUPAC Name(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C36H38FN3O5S/c1-46(43,44)40(31-20-22-33(23-21-31)45-32-14-6-3-7-15-32)26-35(41)39(25-28-16-18-29(37)19-17-28)34(24-27-10-4-2-5-11-27)36(42)38-30-12-8-9-13-30/h2-7,10-11,14-23,30,34H,8-9,12-13,24-26H2,1H3,(H,38,42)/t34-/m1/s1
InChIKeySYQDTVAAQXWLIM-UUWRZZSWSA-N
XLogP6.08
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide with MolForge

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Related Compounds

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133248981
(2S)-2-[benzyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573321
2-[benzyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175713
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100515395
N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133176711
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133252565
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)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125092526
(2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125083927

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide (CID 125100621) is (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is SYQDTVAAQXWLIM-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H38FN3O5S/c1-46(43,44)40(31-20-22-33(23-21-31)45-32-14-6-3-7-15-32)26-35(41)39(25-28-16-18-29(37)19-17-28)34(24-27-10-4-2-5-11-27)36(42)38-30-12-8-9-13-30/h2-7,10-11,14-23,30,34H,8-9,12-13,24-26H2,1H3,(H,38,42)/t34-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 643.78 g/mol, XLogP of 6.08, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125100621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).