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

C33H40BrN3O4S — CID 133249798

IUPACN-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C33H40BrN3O4S/c1-25-11-6-9-16-30(25)37(42(2,40)41)22-10-17-32(38)36(24-27-18-20-28(34)21-19-27)31(23-26-12-4-3-5-13-26)33(39)35-29-14-7-8-15-29/h3-6,9,11-13,16,18-21,29,31H,7-8,10,14-15,17,22-24H2,1-2H3,(H,35,39)
InChIKeyBDVITFCNVFLSFF-UHFFFAOYSA-N
MW654.67 g/mol
LogP6.00
Rot. Bonds13

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

N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 133249798) has the molecular formula C33H40BrN3O4S and a molecular weight of 654.67 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
PubChem CID133249798
Molecular FormulaC33H40BrN3O4S
Molecular Weight654.67 g/mol
Exact Mass653.19
IUPAC NameN-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C33H40BrN3O4S/c1-25-11-6-9-16-30(25)37(42(2,40)41)22-10-17-32(38)36(24-27-18-20-28(34)21-19-27)31(23-26-12-4-3-5-13-26)33(39)35-29-14-7-8-15-29/h3-6,9,11-13,16,18-21,29,31H,7-8,10,14-15,17,22-24H2,1-2H3,(H,35,39)
InChIKeyBDVITFCNVFLSFF-UHFFFAOYSA-N
XLogP6.00
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.67
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 100640156
N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125078548
N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 133253429
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 133252753
N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125096376
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133249788
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125086017
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133249738
N-[(4-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 125103235
N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 100594282
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 100663368
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125103574

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (CID 133249798) is N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is Cc1ccccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is BDVITFCNVFLSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrN3O4S/c1-25-11-6-9-16-30(25)37(42(2,40)41)22-10-17-32(38)36(24-27-18-20-28(34)21-19-27)31(23-26-12-4-3-5-13-26)33(39)35-29-14-7-8-15-29/h3-6,9,11-13,16,18-21,29,31H,7-8,10,14-15,17,22-24H2,1-2H3,(H,35,39).
What are the key properties of N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 654.67 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133249798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).