(2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

C24H30Cl2N2O2S — CID 100735632

IUPAC(2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1
InChIInChI=1S/C24H30Cl2N2O2S/c1-4-17(3)27-24(30)22(5-2)28(14-19-20(25)12-9-13-21(19)26)23(29)16-31-15-18-10-7-6-8-11-18/h6-13,17,22H,4-5,14-16H2,1-3H3,(H,27,30)/t17-,22+/m1/s1
InChIKeyLVPADTUSYILKFD-VGSWGCGISA-N
MW481.49 g/mol
LogP5.95
Rot. Bonds11

About (2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100735632) has the molecular formula C24H30Cl2N2O2S and a molecular weight of 481.49 g/mol. Its IUPAC name is (2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID100735632
Molecular FormulaC24H30Cl2N2O2S
Molecular Weight481.49 g/mol
Exact Mass480.14
IUPAC Name(2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1
InChIInChI=1S/C24H30Cl2N2O2S/c1-4-17(3)27-24(30)22(5-2)28(14-19-20(25)12-9-13-21(19)26)23(29)16-31-15-18-10-7-6-8-11-18/h6-13,17,22H,4-5,14-16H2,1-3H3,(H,27,30)/t17-,22+/m1/s1
InChIKeyLVPADTUSYILKFD-VGSWGCGISA-N
XLogP5.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide with MolForge

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Related Compounds

(2R)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100735626
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100742172
(2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100641231
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100735474
2-[benzyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132676934
2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133260230
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100688640
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100688450
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132738531
(2R)-2-[(2-benzylsulfanylacetyl)-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100677734
(2R)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100708925
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100708945

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 100735632) is (2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1.
What is the InChIKey of (2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is LVPADTUSYILKFD-VGSWGCGISA-N. The full InChI is InChI=1S/C24H30Cl2N2O2S/c1-4-17(3)27-24(30)22(5-2)28(14-19-20(25)12-9-13-21(19)26)23(29)16-31-15-18-10-7-6-8-11-18/h6-13,17,22H,4-5,14-16H2,1-3H3,(H,27,30)/t17-,22+/m1/s1.
What are the key properties of (2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
(2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 481.49 g/mol, XLogP of 5.95, 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)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100735632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).