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

C32H38FN3O4S — CID 133252566

IUPACN-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C32H38FN3O4S/c1-24-11-9-10-16-29(24)36(41(2,39)40)23-31(37)35(22-26-17-19-27(33)20-18-26)30(21-25-12-5-3-6-13-25)32(38)34-28-14-7-4-8-15-28/h3,5-6,9-13,16-20,28,30H,4,7-8,14-15,21-23H2,1-2H3,(H,34,38)
InChIKeyUQJXSBHXDDCVPA-UHFFFAOYSA-N
MW579.74 g/mol
LogP4.99
Rot. Bonds11

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

N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133252566) has the molecular formula C32H38FN3O4S and a molecular weight of 579.74 g/mol. Its IUPAC name is N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133252566
Molecular FormulaC32H38FN3O4S
Molecular Weight579.74 g/mol
Exact Mass579.26
IUPAC NameN-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C32H38FN3O4S/c1-24-11-9-10-16-29(24)36(41(2,39)40)23-31(37)35(22-26-17-19-27(33)20-18-26)30(21-25-12-5-3-6-13-25)32(38)34-28-14-7-4-8-15-28/h3,5-6,9-13,16-20,28,30H,4,7-8,14-15,21-23H2,1-2H3,(H,34,38)
InChIKeyUQJXSBHXDDCVPA-UHFFFAOYSA-N
XLogP4.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.74
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252607
(2S)-N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100616950
N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252591
(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)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100616710
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 133252753
N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248980
(2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125082534
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100618102
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100608023
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133252565

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133252566) is N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is Cc1ccccc1N(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-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is UQJXSBHXDDCVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O4S/c1-24-11-9-10-16-29(24)36(41(2,39)40)23-31(37)35(22-26-17-19-27(33)20-18-26)30(21-25-12-5-3-6-13-25)32(38)34-28-14-7-4-8-15-28/h3,5-6,9-13,16-20,28,30H,4,7-8,14-15,21-23H2,1-2H3,(H,34,38).
What are the key properties of N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 579.74 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133252566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).