(2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide

C24H31ClN2O2 — CID 100574907

IUPAC(2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1
InChIInChI=1S/C24H31ClN2O2/c1-4-16-26-24(29)22(5-2)27(17-20-10-13-21(25)14-11-20)23(28)15-12-19-8-6-18(3)7-9-19/h6-11,13-14,22H,4-5,12,15-17H2,1-3H3,(H,26,29)/t22-/m0/s1
InChIKeyJQNXVXLDUOEHBX-QFIPXVFZSA-N
MW414.98 g/mol
LogP4.91
Rot. Bonds10

About (2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide

(2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide (PubChem CID 100574907) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide
PubChem CID100574907
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1
InChIInChI=1S/C24H31ClN2O2/c1-4-16-26-24(29)22(5-2)27(17-20-10-13-21(25)14-11-20)23(28)15-12-19-8-6-18(3)7-9-19/h6-11,13-14,22H,4-5,12,15-17H2,1-3H3,(H,26,29)/t22-/m0/s1
InChIKeyJQNXVXLDUOEHBX-QFIPXVFZSA-N
XLogP4.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132711152
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide
CID 100576018
(2S)-2-[butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100576957
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
CID 100703862
(2R)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide
CID 100568172
2-[butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132650769
(2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561518
2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132706620
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide
CID 132664753
(2S)-2-[(4-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100576175
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132666533
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559274

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide (CID 100574907) is (2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide?
The InChIKey is JQNXVXLDUOEHBX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-4-16-26-24(29)22(5-2)27(17-20-10-13-21(25)14-11-20)23(28)15-12-19-8-6-18(3)7-9-19/h6-11,13-14,22H,4-5,12,15-17H2,1-3H3,(H,26,29)/t22-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide?
(2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide has a molecular weight of 414.98 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100574907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).