N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide

C24H31ClN2O3S — CID 133220793

IUPACN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCOc1ccc(CSCC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H31ClN2O3S/c1-17(23(29)26-24(2,3)4)27(14-19-7-6-8-20(25)13-19)22(28)16-31-15-18-9-11-21(30-5)12-10-18/h6-13,17H,14-16H2,1-5H3,(H,26,29)
InChIKeyPOZBZUBSIWMMAM-UHFFFAOYSA-N
MW463.04 g/mol
LogP4.91
Rot. Bonds9

About N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide

N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide (PubChem CID 133220793) has the molecular formula C24H31ClN2O3S and a molecular weight of 463.04 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
PubChem CID133220793
Molecular FormulaC24H31ClN2O3S
Molecular Weight463.04 g/mol
Exact Mass462.17
IUPAC NameN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCOc1ccc(CSCC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H31ClN2O3S/c1-17(23(29)26-24(2,3)4)27(14-19-7-6-8-20(25)13-19)22(28)16-31-15-18-9-11-21(30-5)12-10-18/h6-13,17H,14-16H2,1-5H3,(H,26,29)
InChIKeyPOZBZUBSIWMMAM-UHFFFAOYSA-N
XLogP4.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.04
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227344
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100551402
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100716281
2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132711031
N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132715886
N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132946532
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133227452
N-tert-butyl-2-[[2-(3-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132708561
2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227660
N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132710663
2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 133145808
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132763140

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide (CID 133220793) is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide is COc1ccc(CSCC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide?
The InChIKey is POZBZUBSIWMMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3S/c1-17(23(29)26-24(2,3)4)27(14-19-7-6-8-20(25)13-19)22(28)16-31-15-18-9-11-21(30-5)12-10-18/h6-13,17H,14-16H2,1-5H3,(H,26,29).
What are the key properties of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide?
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide has a molecular weight of 463.04 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 133220793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).