N-benzyl-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide

C33H43N3O4S — CID 100583348

IUPACN-benzyl-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C33H43N3O4S/c1-5-6-21-34-33(38)31(24-28-14-9-7-10-15-28)35(25-29-16-11-8-12-17-29)32(37)18-13-22-36(41(4,39)40)30-20-19-26(2)27(3)23-30/h7-12,14-17,19-20,23,31H,5-6,13,18,21-22,24-25H2,1-4H3,(H,34,38)/t31-/m0/s1
InChIKeyJNNUHRFUBMHLBE-HKBQPEDESA-N
MW577.79 g/mol
LogP5.41
Rot. Bonds15

About N-benzyl-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide

N-benzyl-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 100583348) has the molecular formula C33H43N3O4S and a molecular weight of 577.79 g/mol. Its IUPAC name is N-benzyl-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-benzyl-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID100583348
Molecular FormulaC33H43N3O4S
Molecular Weight577.79 g/mol
Exact Mass577.30
IUPAC NameN-benzyl-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C33H43N3O4S/c1-5-6-21-34-33(38)31(24-28-14-9-7-10-15-28)35(25-29-16-11-8-12-17-29)32(37)18-13-22-36(41(4,39)40)30-20-19-26(2)27(3)23-30/h7-12,14-17,19-20,23,31H,5-6,13,18,21-22,24-25H2,1-4H3,(H,34,38)/t31-/m0/s1
InChIKeyJNNUHRFUBMHLBE-HKBQPEDESA-N
XLogP5.41
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.79
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-benzyl-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-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-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 100589421
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100611754
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100625661
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100694514
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133258267
N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 100584875
N-[(4-bromophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132640484
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 100605041
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133258279
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133153353
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 100596931
N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132632716

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-benzyl-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide (CID 100583348) is N-benzyl-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-benzyl-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-benzyl-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of N-benzyl-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is JNNUHRFUBMHLBE-HKBQPEDESA-N. The full InChI is InChI=1S/C33H43N3O4S/c1-5-6-21-34-33(38)31(24-28-14-9-7-10-15-28)35(25-29-16-11-8-12-17-29)32(37)18-13-22-36(41(4,39)40)30-20-19-26(2)27(3)23-30/h7-12,14-17,19-20,23,31H,5-6,13,18,21-22,24-25H2,1-4H3,(H,34,38)/t31-/m0/s1.
What are the key properties of N-benzyl-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
N-benzyl-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 577.79 g/mol, XLogP of 5.41, 15 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-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100583348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).