(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

C24H31FN2O2S — CID 100708945

IUPAC(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1
InChIInChI=1S/C24H31FN2O2S/c1-4-18(3)26-24(29)22(5-2)27(15-19-11-13-21(25)14-12-19)23(28)17-30-16-20-9-7-6-8-10-20/h6-14,18,22H,4-5,15-17H2,1-3H3,(H,26,29)/t18-,22+/m1/s1
InChIKeyHCPBIORQLYCKAC-GCJKJVERSA-N
MW430.59 g/mol
LogP4.78
Rot. Bonds11

About (2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100708945) has the molecular formula C24H31FN2O2S and a molecular weight of 430.59 g/mol. Its IUPAC name is (2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID100708945
Molecular FormulaC24H31FN2O2S
Molecular Weight430.59 g/mol
Exact Mass430.21
IUPAC Name(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1
InChIInChI=1S/C24H31FN2O2S/c1-4-18(3)26-24(29)22(5-2)27(15-19-11-13-21(25)14-12-19)23(28)17-30-16-20-9-7-6-8-10-20/h6-14,18,22H,4-5,15-17H2,1-3H3,(H,26,29)/t18-,22+/m1/s1
InChIKeyHCPBIORQLYCKAC-GCJKJVERSA-N
XLogP4.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]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

(2R)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100708925
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100706039
(2R)-2-[(2-benzylsulfanylacetyl)-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100677734
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100715486
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132715257
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226746
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133234107
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133234183
(2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641456
(2S)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641213
(2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100641171
(2S)-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516558

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 100708945) is (2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1.
What is the InChIKey of (2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is HCPBIORQLYCKAC-GCJKJVERSA-N. The full InChI is InChI=1S/C24H31FN2O2S/c1-4-18(3)26-24(29)22(5-2)27(15-19-11-13-21(25)14-12-19)23(28)17-30-16-20-9-7-6-8-10-20/h6-14,18,22H,4-5,15-17H2,1-3H3,(H,26,29)/t18-,22+/m1/s1.
What are the key properties of (2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 430.59 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100708945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).