(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

C23H29ClN2O3S — CID 100716281

IUPAC(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C23H29ClN2O3S/c1-16(2)25-23(28)17(3)26(13-18-8-10-21(29-4)11-9-18)22(27)15-30-14-19-6-5-7-20(24)12-19/h5-12,16-17H,13-15H2,1-4H3,(H,25,28)/t17-/m1/s1
InChIKeySSRWWUOOIRPXSC-QGZVFWFLSA-N
MW449.02 g/mol
LogP4.52
Rot. Bonds10

About (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100716281) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100716281
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC Name(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C23H29ClN2O3S/c1-16(2)25-23(28)17(3)26(13-18-8-10-21(29-4)11-9-18)22(27)15-30-14-19-6-5-7-20(24)12-19/h5-12,16-17H,13-15H2,1-4H3,(H,25,28)/t17-/m1/s1
InChIKeySSRWWUOOIRPXSC-QGZVFWFLSA-N
XLogP4.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 132674686
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100551402
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133220793
2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132677478
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132677472
(2S)-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100684135
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132662463
N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132946519
2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132721692
(2R)-2-[(4-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100645788
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600497
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600476

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100716281) is (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1ccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1.
What is the InChIKey of (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is SSRWWUOOIRPXSC-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-16(2)25-23(28)17(3)26(13-18-8-10-21(29-4)11-9-18)22(27)15-30-14-19-6-5-7-20(24)12-19/h5-12,16-17H,13-15H2,1-4H3,(H,25,28)/t17-/m1/s1.
What are the key properties of (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 449.02 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100716281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).