(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C22H26BrClN2O2S — CID 100670350

IUPAC(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C22H26BrClN2O2S/c1-15(2)25-22(28)16(3)26(12-18-6-4-5-7-20(18)24)21(27)14-29-13-17-8-10-19(23)11-9-17/h4-11,15-16H,12-14H2,1-3H3,(H,25,28)/t16-/m1/s1
InChIKeyWVCYQJRMWMMOAC-MRXNPFEDSA-N
MW497.89 g/mol
LogP5.28
Rot. Bonds9

About (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100670350) has the molecular formula C22H26BrClN2O2S and a molecular weight of 497.89 g/mol. Its IUPAC name is (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100670350
Molecular FormulaC22H26BrClN2O2S
Molecular Weight497.89 g/mol
Exact Mass496.06
IUPAC Name(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C22H26BrClN2O2S/c1-15(2)25-22(28)16(3)26(12-18-6-4-5-7-20(18)24)21(27)14-29-13-17-8-10-19(23)11-9-17/h4-11,15-16H,12-14H2,1-3H3,(H,25,28)/t16-/m1/s1
InChIKeyWVCYQJRMWMMOAC-MRXNPFEDSA-N
XLogP5.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.89
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide with MolForge

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Related Compounds

2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132684949
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132684946
(2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100550490
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100556593
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100663967
2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132671869
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132669790
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564301
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564312
2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133152084
(2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731435
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100524956

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100670350) is (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is WVCYQJRMWMMOAC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26BrClN2O2S/c1-15(2)25-22(28)16(3)26(12-18-6-4-5-7-20(18)24)21(27)14-29-13-17-8-10-19(23)11-9-17/h4-11,15-16H,12-14H2,1-3H3,(H,25,28)/t16-/m1/s1.
What are the key properties of (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 497.89 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100670350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).