(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide

C25H33ClN2O2S — CID 100688450

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C25H33ClN2O2S/c1-5-19(4)27-25(30)23(6-2)28(15-21-9-7-8-10-22(21)26)24(29)17-31-16-20-13-11-18(3)12-14-20/h7-14,19,23H,5-6,15-17H2,1-4H3,(H,27,30)/t19-,23-/m1/s1
InChIKeyMNGQVVGCIGUGEJ-AUSIDOKSSA-N
MW461.07 g/mol
LogP5.60
Rot. Bonds11

About (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 100688450) has the molecular formula C25H33ClN2O2S and a molecular weight of 461.07 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
PubChem CID100688450
Molecular FormulaC25H33ClN2O2S
Molecular Weight461.07 g/mol
Exact Mass460.20
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C25H33ClN2O2S/c1-5-19(4)27-25(30)23(6-2)28(15-21-9-7-8-10-22(21)26)24(29)17-31-16-20-13-11-18(3)12-14-20/h7-14,19,23H,5-6,15-17H2,1-4H3,(H,27,30)/t19-,23-/m1/s1
InChIKeyMNGQVVGCIGUGEJ-AUSIDOKSSA-N
XLogP5.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.07
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677923
(2R)-2-[(2-benzylsulfanylacetyl)-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100677734
(2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100641231
(2R)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100735626
(2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100735632
(2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100550490
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100687476
N-butan-2-yl-2-[[2-(2-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132708071
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100717012
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100667441
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100556593

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide (CID 100688450) is (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
The InChIKey is MNGQVVGCIGUGEJ-AUSIDOKSSA-N. The full InChI is InChI=1S/C25H33ClN2O2S/c1-5-19(4)27-25(30)23(6-2)28(15-21-9-7-8-10-22(21)26)24(29)17-31-16-20-13-11-18(3)12-14-20/h7-14,19,23H,5-6,15-17H2,1-4H3,(H,27,30)/t19-,23-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide has a molecular weight of 461.07 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 100688450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).