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

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

N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 100661736) has the molecular formula C32H39ClFN3O4S and a molecular weight of 616.20 g/mol. Its IUPAC name is N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name	N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
PubChem CID	100661736
Molecular Formula	C32H39ClFN3O4S
Molecular Weight	616.20 g/mol
Exact Mass	615.23
IUPAC Name	N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
SMILES	CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
InChI	InChI=1S/C32H39ClFN3O4S/c1-4-5-20-35-32(39)30(22-25-11-7-6-8-12-25)36(23-26-16-18-27(34)19-17-26)31(38)15-10-21-37(42(3,40)41)29-14-9-13-28(33)24(29)2/h6-9,11-14,16-19,30H,4-5,10,15,20-23H2,1-3H3,(H,35,39)/t30-/m0/s1
InChIKey	HWSCSDASWCENEH-PMERELPUSA-N
XLogP	5.89
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	616.20
LogP ≤ 5	5.89
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-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?

The IUPAC name of N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide (CID 100661736) is N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide.

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

The canonical SMILES for N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O.

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

The InChIKey is HWSCSDASWCENEH-PMERELPUSA-N. The full InChI is InChI=1S/C32H39ClFN3O4S/c1-4-5-20-35-32(39)30(22-25-11-7-6-8-12-25)36(23-26-16-18-27(34)19-17-26)31(38)15-10-21-37(42(3,40)41)29-14-9-13-28(33)24(29)2/h6-9,11-14,16-19,30H,4-5,10,15,20-23H2,1-3H3,(H,35,39)/t30-/m0/s1.

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

N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 616.20 g/mol, XLogP of 5.89, 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-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 100661736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).