(2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

C25H34N2O2S — CID 100548401

IUPAC(2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1
InChIInChI=1S/C25H34N2O2S/c1-4-16-26-25(29)23(5-2)27(18-22-14-10-9-11-20(22)3)24(28)15-17-30-19-21-12-7-6-8-13-21/h6-14,23H,4-5,15-19H2,1-3H3,(H,26,29)/t23-/m1/s1
InChIKeyMVTCMHONPCYGTH-HSZRJFAPSA-N
MW426.63 g/mol
LogP4.95
Rot. Bonds12

About (2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100548401) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is (2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100548401
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name(2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1
InChIInChI=1S/C25H34N2O2S/c1-4-16-26-25(29)23(5-2)27(18-22-14-10-9-11-20(22)3)24(28)15-17-30-19-21-12-7-6-8-13-21/h6-14,23H,4-5,15-19H2,1-3H3,(H,26,29)/t23-/m1/s1
InChIKeyMVTCMHONPCYGTH-HSZRJFAPSA-N
XLogP4.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.95
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-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132664236
(2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534017
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132677215
(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 100650111
2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132710543
(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide
CID 100536693
(2R)-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548461
2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132660953
2-[(2-methylphenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide
CID 132669053
(2R)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100536730
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132676942
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132946051

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100548401) is (2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1.
What is the InChIKey of (2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is MVTCMHONPCYGTH-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-4-16-26-25(29)23(5-2)27(18-22-14-10-9-11-20(22)3)24(28)15-17-30-19-21-12-7-6-8-13-21/h6-14,23H,4-5,15-19H2,1-3H3,(H,26,29)/t23-/m1/s1.
What are the key properties of (2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 426.63 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100548401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).