(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide

C22H26Cl2N2O2S — CID 100584193

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1
InChIInChI=1S/C22H26Cl2N2O2S/c1-4-15(2)25-22(28)16(3)26(13-17-10-11-19(23)20(24)12-17)21(27)14-29-18-8-6-5-7-9-18/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)/t15-,16-/m1/s1
InChIKeyIPXJJNYXRUBZBP-HZPDHXFCSA-N
MW453.44 g/mol
LogP5.42
Rot. Bonds9

About (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide (PubChem CID 100584193) has the molecular formula C22H26Cl2N2O2S and a molecular weight of 453.44 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide
PubChem CID100584193
Molecular FormulaC22H26Cl2N2O2S
Molecular Weight453.44 g/mol
Exact Mass452.11
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1
InChIInChI=1S/C22H26Cl2N2O2S/c1-4-15(2)25-22(28)16(3)26(13-17-10-11-19(23)20(24)12-17)21(27)14-29-18-8-6-5-7-9-18/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)/t15-,16-/m1/s1
InChIKeyIPXJJNYXRUBZBP-HZPDHXFCSA-N
XLogP5.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide with MolForge

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Related Compounds

(2S)-2-[(2-benzylsulfanylacetyl)-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100584320
(2S)-2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100523020
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide
CID 132721655
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide
CID 100591421
2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-butan-2-ylpropanamide
CID 133173320
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100590336
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 100726177
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide
CID 100558998
N-butan-2-yl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132986279
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100584339
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide
CID 100698419
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132725398

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide (CID 100584193) is (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide?
The InChIKey is IPXJJNYXRUBZBP-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H26Cl2N2O2S/c1-4-15(2)25-22(28)16(3)26(13-17-10-11-19(23)20(24)12-17)21(27)14-29-18-8-6-5-7-9-18/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)/t15-,16-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide has a molecular weight of 453.44 g/mol, XLogP of 5.42, 9 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-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide is sourced from PubChem (CID 100584193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).