N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C33H40FN3O5S — CID 133252595

IUPACN-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(C)cc1N(CC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C33H40FN3O5S/c1-24-14-19-31(42-2)29(20-24)37(43(3,40)41)23-32(38)36(22-26-15-17-27(34)18-16-26)30(21-25-10-6-4-7-11-25)33(39)35-28-12-8-5-9-13-28/h4,6-7,10-11,14-20,28,30H,5,8-9,12-13,21-23H2,1-3H3,(H,35,39)
InChIKeyGCYGAAATGGMMHU-UHFFFAOYSA-N
MW609.76 g/mol
LogP5.00
Rot. Bonds12

About N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133252595) has the molecular formula C33H40FN3O5S and a molecular weight of 609.76 g/mol. Its IUPAC name is N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133252595
Molecular FormulaC33H40FN3O5S
Molecular Weight609.76 g/mol
Exact Mass609.27
IUPAC NameN-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(C)cc1N(CC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C33H40FN3O5S/c1-24-14-19-31(42-2)29(20-24)37(43(3,40)41)23-32(38)36(22-26-15-17-27(34)18-16-26)30(21-25-10-6-4-7-11-25)33(39)35-28-12-8-5-9-13-28/h4,6-7,10-11,14-20,28,30H,5,8-9,12-13,21-23H2,1-3H3,(H,35,39)
InChIKeyGCYGAAATGGMMHU-UHFFFAOYSA-N
XLogP5.00
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.76
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[benzyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573221
2-[(4-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177683
(2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100615913
(2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125088184
(2S)-N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100583328
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 132627802
(2S)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100592019
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247971
2-[benzyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133196596
(2R)-2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092925
(2S)-N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100587499
(2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125083171

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133252595) is N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is GCYGAAATGGMMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN3O5S/c1-24-14-19-31(42-2)29(20-24)37(43(3,40)41)23-32(38)36(22-26-15-17-27(34)18-16-26)30(21-25-10-6-4-7-11-25)33(39)35-28-12-8-5-9-13-28/h4,6-7,10-11,14-20,28,30H,5,8-9,12-13,21-23H2,1-3H3,(H,35,39).
What are the key properties of N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 609.76 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133252595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).