(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C31H35FIN3O4S — CID 125084135

IUPAC(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(I)cc1
InChIInChI=1S/C31H35FIN3O4S/c1-41(39,40)36(28-18-16-26(33)17-19-28)22-30(37)35(21-24-12-14-25(32)15-13-24)29(20-23-8-4-2-5-9-23)31(38)34-27-10-6-3-7-11-27/h2,4-5,8-9,12-19,27,29H,3,6-7,10-11,20-22H2,1H3,(H,34,38)/t29-/m1/s1
InChIKeyQXBBPDQMDLSUTF-GDLZYMKVSA-N
MW691.61 g/mol
LogP5.29
Rot. Bonds11

About (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125084135) has the molecular formula C31H35FIN3O4S and a molecular weight of 691.61 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID125084135
Molecular FormulaC31H35FIN3O4S
Molecular Weight691.61 g/mol
Exact Mass691.14
IUPAC Name(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(I)cc1
InChIInChI=1S/C31H35FIN3O4S/c1-41(39,40)36(28-18-16-26(33)17-19-28)22-30(37)35(21-24-12-14-25(32)15-13-24)29(20-23-8-4-2-5-9-23)31(38)34-27-10-6-3-7-11-27/h2,4-5,8-9,12-19,27,29H,3,6-7,10-11,20-22H2,1H3,(H,34,38)/t29-/m1/s1
InChIKeyQXBBPDQMDLSUTF-GDLZYMKVSA-N
XLogP5.29
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.61
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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]butanamide
CID 100565816
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133248981
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125100621
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100515395
(2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125083927
(2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100608364
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100652770
(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-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 125084135) is (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(I)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is QXBBPDQMDLSUTF-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H35FIN3O4S/c1-41(39,40)36(28-18-16-26(33)17-19-28)22-30(37)35(21-24-12-14-25(32)15-13-24)29(20-23-8-4-2-5-9-23)31(38)34-27-10-6-3-7-11-27/h2,4-5,8-9,12-19,27,29H,3,6-7,10-11,20-22H2,1H3,(H,34,38)/t29-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 691.61 g/mol, XLogP of 5.29, 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-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125084135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).