(2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide

C27H38N2O2 — CID 100555708

IUPAC(2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1
InChIInChI=1S/C27H38N2O2/c1-6-17-28-27(31)25(7-2)29(19-23-10-8-9-21(5)18-23)26(30)16-13-22-11-14-24(15-12-22)20(3)4/h8-12,14-15,18,20,25H,6-7,13,16-17,19H2,1-5H3,(H,28,31)/t25-/m1/s1
InChIKeyFABBZLKGDHQDJP-RUZDIDTESA-N
MW422.61 g/mol
LogP5.38
Rot. Bonds11

About (2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide

(2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide (PubChem CID 100555708) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is (2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide
PubChem CID100555708
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name(2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1
InChIInChI=1S/C27H38N2O2/c1-6-17-28-27(31)25(7-2)29(19-23-10-8-9-21(5)18-23)26(30)16-13-22-11-14-24(15-12-22)20(3)4/h8-12,14-15,18,20,25H,6-7,13,16-17,19H2,1-5H3,(H,28,31)/t25-/m1/s1
InChIKeyFABBZLKGDHQDJP-RUZDIDTESA-N
XLogP5.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide
CID 100541149
2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132677137
2-[(4-fluorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide
CID 132668007
(2S)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide
CID 100569635
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 100667910
2-[[2-(4-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132661425
2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-propylbutanamide
CID 132670478
N-tert-butyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133147360
(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100550436
(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556882
2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132659996
(2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide
CID 100574907

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide (CID 100555708) is (2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1.
What is the InChIKey of (2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide?
The InChIKey is FABBZLKGDHQDJP-RUZDIDTESA-N. The full InChI is InChI=1S/C27H38N2O2/c1-6-17-28-27(31)25(7-2)29(19-23-10-8-9-21(5)18-23)26(30)16-13-22-11-14-24(15-12-22)20(3)4/h8-12,14-15,18,20,25H,6-7,13,16-17,19H2,1-5H3,(H,28,31)/t25-/m1/s1.
What are the key properties of (2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide?
(2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide has a molecular weight of 422.61 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100555708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).