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

C34H43N3O4S — CID 100575344

IUPACN-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C34H43N3O4S/c1-27-14-12-21-31(24-27)37(42(2,40)41)23-13-22-33(38)36(26-29-17-8-4-9-18-29)32(25-28-15-6-3-7-16-28)34(39)35-30-19-10-5-11-20-30/h3-4,6-9,12,14-18,21,24,30,32H,5,10-11,13,19-20,22-23,25-26H2,1-2H3,(H,35,39)/t32-/m0/s1
InChIKeyHAIHGDDCTUVQFI-YTTGMZPUSA-N
MW589.80 g/mol
LogP5.63
Rot. Bonds13

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

N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 100575344) has the molecular formula C34H43N3O4S and a molecular weight of 589.80 g/mol. Its IUPAC name is N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
PubChem CID100575344
Molecular FormulaC34H43N3O4S
Molecular Weight589.80 g/mol
Exact Mass589.30
IUPAC NameN-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C34H43N3O4S/c1-27-14-12-21-31(24-27)37(42(2,40)41)23-13-22-33(38)36(26-29-17-8-4-9-18-29)32(25-28-15-6-3-7-16-28)34(39)35-30-19-10-5-11-20-30/h3-4,6-9,12,14-18,21,24,30,32H,5,10-11,13,19-20,22-23,25-26H2,1-2H3,(H,35,39)/t32-/m0/s1
InChIKeyHAIHGDDCTUVQFI-YTTGMZPUSA-N
XLogP5.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-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-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125083521
N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133264293
N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125056160
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133252405
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 100537456
N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100574259
N-benzyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 133175792
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125068416
(2R)-2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125074383
2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175684
4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 125104228
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125101718

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide (CID 100575344) is N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide is Cc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is HAIHGDDCTUVQFI-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H43N3O4S/c1-27-14-12-21-31(24-27)37(42(2,40)41)23-13-22-33(38)36(26-29-17-8-4-9-18-29)32(25-28-15-6-3-7-16-28)34(39)35-30-19-10-5-11-20-30/h3-4,6-9,12,14-18,21,24,30,32H,5,10-11,13,19-20,22-23,25-26H2,1-2H3,(H,35,39)/t32-/m0/s1.
What are the key properties of N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 589.80 g/mol, XLogP of 5.63, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100575344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).