N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

About N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 100596084) has the molecular formula C34H45N3O4S and a molecular weight of 591.82 g/mol. Its IUPAC name is N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name	N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
PubChem CID	100596084
Molecular Formula	C34H45N3O4S
Molecular Weight	591.82 g/mol
Exact Mass	591.31
IUPAC Name	N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
SMILES	CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChI	InChI=1S/C34H45N3O4S/c1-6-7-20-35-34(39)32(24-29-14-9-8-10-15-29)36(25-30-16-11-13-26(2)22-30)33(38)17-12-21-37(42(5,40)41)31-23-27(3)18-19-28(31)4/h8-11,13-16,18-19,22-23,32H,6-7,12,17,20-21,24-25H2,1-5H3,(H,35,39)/t32-/m0/s1
InChIKey	NJTSMFOHQCSIDI-YTTGMZPUSA-N
XLogP	5.71
TPSA	86.79 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	15
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.82
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

The IUPAC name of N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (CID 100596084) is N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

What is the SMILES notation for N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

The canonical SMILES for N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O.

What is the InChIKey of N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

The InChIKey is NJTSMFOHQCSIDI-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H45N3O4S/c1-6-7-20-35-34(39)32(24-29-14-9-8-10-15-29)36(25-30-16-11-13-26(2)22-30)33(38)17-12-21-37(42(5,40)41)31-23-27(3)18-19-28(31)4/h8-11,13-16,18-19,22-23,32H,6-7,12,17,20-21,24-25H2,1-5H3,(H,35,39)/t32-/m0/s1.

What are the key properties of N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 591.82 g/mol, XLogP of 5.71, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 100596084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).