2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide

C24H31ClN2O2S — CID 133227660

IUPAC2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C24H31ClN2O2S/c1-18(23(29)26-24(2,3)4)27(16-20-11-8-12-21(25)15-20)22(28)13-14-30-17-19-9-6-5-7-10-19/h5-12,15,18H,13-14,16-17H2,1-4H3,(H,26,29)
InChIKeyLXBITUXKYKTVRX-UHFFFAOYSA-N
MW447.04 g/mol
LogP5.30
Rot. Bonds9

About 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide

2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 133227660) has the molecular formula C24H31ClN2O2S and a molecular weight of 447.04 g/mol. Its IUPAC name is 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID133227660
Molecular FormulaC24H31ClN2O2S
Molecular Weight447.04 g/mol
Exact Mass446.18
IUPAC Name2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C24H31ClN2O2S/c1-18(23(29)26-24(2,3)4)27(16-20-11-8-12-21(25)15-20)22(28)13-14-30-17-19-9-6-5-7-10-19/h5-12,15,18H,13-14,16-17H2,1-4H3,(H,26,29)
InChIKeyLXBITUXKYKTVRX-UHFFFAOYSA-N
XLogP5.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.04
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227344
N-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide
CID 133260357
N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]propanamide
CID 133145508
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133220793
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133227452
2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171794
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132763140
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133148084
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132671839
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
CID 132721746
2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132711031
(2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100696482

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide (CID 133227660) is 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCSCc1ccccc1.
What is the InChIKey of 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is LXBITUXKYKTVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2S/c1-18(23(29)26-24(2,3)4)27(16-20-11-8-12-21(25)15-20)22(28)13-14-30-17-19-9-6-5-7-10-19/h5-12,15,18H,13-14,16-17H2,1-4H3,(H,26,29).
What are the key properties of 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 447.04 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133227660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).