N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide

C34H42FN3O4S — CID 133252405

IUPACN-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1cccc(N(CCCC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C34H42FN3O4S/c1-26-13-11-19-30(23-26)38(43(2,41)42)22-12-21-33(39)37(25-28-16-9-10-20-31(28)35)32(24-27-14-5-3-6-15-27)34(40)36-29-17-7-4-8-18-29/h3,5-6,9-11,13-16,19-20,23,29,32H,4,7-8,12,17-18,21-22,24-25H2,1-2H3,(H,36,40)
InChIKeyULMMLQHQPUSFEF-UHFFFAOYSA-N
MW607.79 g/mol
LogP5.77
Rot. Bonds13

About N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide

N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 133252405) has the molecular formula C34H42FN3O4S and a molecular weight of 607.79 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
PubChem CID133252405
Molecular FormulaC34H42FN3O4S
Molecular Weight607.79 g/mol
Exact Mass607.29
IUPAC NameN-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1cccc(N(CCCC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C34H42FN3O4S/c1-26-13-11-19-30(23-26)38(43(2,41)42)22-12-21-33(39)37(25-28-16-9-10-20-31(28)35)32(24-27-14-5-3-6-15-27)34(40)36-29-17-7-4-8-18-29/h3,5-6,9-11,13-16,19-20,23,29,32H,4,7-8,12,17-18,21-22,24-25H2,1-2H3,(H,36,40)
InChIKeyULMMLQHQPUSFEF-UHFFFAOYSA-N
XLogP5.77
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.79
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 125102794
N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 100575344
N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 133248775
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100611035
N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125068324
N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132627485
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125083521
4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 125090004
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide
CID 125069795
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125101718
N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133264293
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125094721

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide (CID 133252405) is N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide is Cc1cccc(N(CCCC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is ULMMLQHQPUSFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN3O4S/c1-26-13-11-19-30(23-26)38(43(2,41)42)22-12-21-33(39)37(25-28-16-9-10-20-31(28)35)32(24-27-14-5-3-6-15-27)34(40)36-29-17-7-4-8-18-29/h3,5-6,9-11,13-16,19-20,23,29,32H,4,7-8,12,17-18,21-22,24-25H2,1-2H3,(H,36,40).
What are the key properties of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 607.79 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133252405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).