(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide

C23H29ClN2O3S — CID 100516786

IUPAC(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN2O3S/c1-4-12-25-23(28)17(2)26(14-19-6-5-7-21(13-19)29-3)22(27)16-30-15-18-8-10-20(24)11-9-18/h5-11,13,17H,4,12,14-16H2,1-3H3,(H,25,28)/t17-/m0/s1
InChIKeyDIKUKZAFARLTCF-KRWDZBQOSA-N
MW449.02 g/mol
LogP4.53
Rot. Bonds11

About (2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide

(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100516786) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
PubChem CID100516786
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC Name(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN2O3S/c1-4-12-25-23(28)17(2)26(14-19-6-5-7-21(13-19)29-3)22(27)16-30-15-18-8-10-20(24)11-9-18/h5-11,13,17H,4,12,14-16H2,1-3H3,(H,25,28)/t17-/m0/s1
InChIKeyDIKUKZAFARLTCF-KRWDZBQOSA-N
XLogP4.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-methoxyphenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 100516859
(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100522597
2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132669586
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132674687
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600476
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600497
2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132661956
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132720321
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100551402
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132617895
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132724116
(2S)-2-[(3-methoxyphenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100604511

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide (CID 100516786) is (2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is DIKUKZAFARLTCF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-4-12-25-23(28)17(2)26(14-19-6-5-7-21(13-19)29-3)22(27)16-30-15-18-8-10-20(24)11-9-18/h5-11,13,17H,4,12,14-16H2,1-3H3,(H,25,28)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 449.02 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100516786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).