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

C32H38FN3O4S — CID 100511144

IUPAC(2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C32H38FN3O4S/c1-3-24-17-19-28(20-18-24)36(41(2,39)40)23-31(37)35(22-26-13-7-10-16-29(26)33)30(21-25-11-5-4-6-12-25)32(38)34-27-14-8-9-15-27/h4-7,10-13,16-20,27,30H,3,8-9,14-15,21-23H2,1-2H3,(H,34,38)/t30-/m0/s1
InChIKeyBPJJUURRRRNOIL-PMERELPUSA-N
MW579.74 g/mol
LogP4.85
Rot. Bonds12

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

(2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100511144) has the molecular formula C32H38FN3O4S and a molecular weight of 579.74 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100511144
Molecular FormulaC32H38FN3O4S
Molecular Weight579.74 g/mol
Exact Mass579.26
IUPAC Name(2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C32H38FN3O4S/c1-3-24-17-19-28(20-18-24)36(41(2,39)40)23-31(37)35(22-26-13-7-10-16-29(26)33)30(21-25-11-5-4-6-12-25)32(38)34-27-14-8-9-15-27/h4-7,10-13,16-20,27,30H,3,8-9,14-15,21-23H2,1-2H3,(H,34,38)/t30-/m0/s1
InChIKeyBPJJUURRRRNOIL-PMERELPUSA-N
XLogP4.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.74
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100608364
(2R)-N-cyclopentyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094798
(2S)-N-cyclopentyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100510601
(2R)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125083188
N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248723
N-cyclohexyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176079
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125068346
(2S)-2-[(2-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100592447
N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252343
N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 132625161
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100609252
(2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125080076

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 100511144) is (2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is BPJJUURRRRNOIL-PMERELPUSA-N. The full InChI is InChI=1S/C32H38FN3O4S/c1-3-24-17-19-28(20-18-24)36(41(2,39)40)23-31(37)35(22-26-13-7-10-16-29(26)33)30(21-25-11-5-4-6-12-25)32(38)34-27-14-8-9-15-27/h4-7,10-13,16-20,27,30H,3,8-9,14-15,21-23H2,1-2H3,(H,34,38)/t30-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 579.74 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100511144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).