(2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide

C24H31ClN2O2S — CID 100641231

IUPAC(2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C24H31ClN2O2S/c1-4-18(3)26-24(29)22(5-2)27(15-19-11-7-6-8-12-19)23(28)17-30-16-20-13-9-10-14-21(20)25/h6-14,18,22H,4-5,15-17H2,1-3H3,(H,26,29)/t18-,22-/m1/s1
InChIKeyCYTMOOVHPPITFI-XMSQKQJNSA-N
MW447.04 g/mol
LogP5.30
Rot. Bonds11

About (2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100641231) has the molecular formula C24H31ClN2O2S and a molecular weight of 447.04 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID100641231
Molecular FormulaC24H31ClN2O2S
Molecular Weight447.04 g/mol
Exact Mass446.18
IUPAC Name(2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C24H31ClN2O2S/c1-4-18(3)26-24(29)22(5-2)27(15-19-11-7-6-8-12-19)23(28)17-30-16-20-13-9-10-14-21(20)25/h6-14,18,22H,4-5,15-17H2,1-3H3,(H,26,29)/t18-,22-/m1/s1
InChIKeyCYTMOOVHPPITFI-XMSQKQJNSA-N
XLogP5.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.04
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677923
(2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100735632
(2R)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100735626
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100717012
N-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227416
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100688640
2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide
CID 132716009
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100688450
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100707606
(2R)-2-[(2-benzylsulfanylacetyl)-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100677734
2-[benzyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132676934
(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 (2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 100641231) is (2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl.
What is the InChIKey of (2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is CYTMOOVHPPITFI-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H31ClN2O2S/c1-4-18(3)26-24(29)22(5-2)27(15-19-11-7-6-8-12-19)23(28)17-30-16-20-13-9-10-14-21(20)25/h6-14,18,22H,4-5,15-17H2,1-3H3,(H,26,29)/t18-,22-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?
(2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 447.04 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100641231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).