(2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C31H35F2N3O4S — CID 125080076

IUPAC(2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1cccc(F)c1
InChIInChI=1S/C31H35F2N3O4S/c1-41(39,40)36(27-17-10-14-25(32)20-27)22-30(37)35(21-24-13-8-9-18-28(24)33)29(19-23-11-4-2-5-12-23)31(38)34-26-15-6-3-7-16-26/h2,4-5,8-14,17-18,20,26,29H,3,6-7,15-16,19,21-22H2,1H3,(H,34,38)/t29-/m1/s1
InChIKeyMVRKJZKQUHCZCP-GDLZYMKVSA-N
MW583.70 g/mol
LogP4.82
Rot. Bonds11

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

(2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125080076) has the molecular formula C31H35F2N3O4S and a molecular weight of 583.70 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125080076
Molecular FormulaC31H35F2N3O4S
Molecular Weight583.70 g/mol
Exact Mass583.23
IUPAC Name(2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1cccc(F)c1
InChIInChI=1S/C31H35F2N3O4S/c1-41(39,40)36(27-17-10-14-25(32)20-27)22-30(37)35(21-24-13-8-9-18-28(24)33)29(19-23-11-4-2-5-12-23)31(38)34-26-15-6-3-7-16-26/h2,4-5,8-14,17-18,20,26,29H,3,6-7,15-16,19,21-22H2,1H3,(H,34,38)/t29-/m1/s1
InChIKeyMVRKJZKQUHCZCP-GDLZYMKVSA-N
XLogP4.82
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.70
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100578544
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100609210
N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252343
(2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100608364
N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248723
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 100608832
N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133251285
(2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125088962
(2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125087279
(2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100511144
N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 133248677
2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262514

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 125080076) is (2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1cccc(F)c1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is MVRKJZKQUHCZCP-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H35F2N3O4S/c1-41(39,40)36(27-17-10-14-25(32)20-27)22-30(37)35(21-24-13-8-9-18-28(24)33)29(19-23-11-4-2-5-12-23)31(38)34-26-15-6-3-7-16-26/h2,4-5,8-14,17-18,20,26,29H,3,6-7,15-16,19,21-22H2,1H3,(H,34,38)/t29-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 583.70 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125080076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).