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

C26H35ClN2O2 — CID 100569635

IUPAC(2S)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1
InChIInChI=1S/C26H35ClN2O2/c1-5-17-28-26(31)24(6-2)29(18-22-9-7-8-10-23(22)27)25(30)16-13-20-11-14-21(15-12-20)19(3)4/h7-12,14-15,19,24H,5-6,13,16-18H2,1-4H3,(H,28,31)/t24-/m0/s1
InChIKeyXXVSPSWNUCMVGS-DEOSSOPVSA-N
MW443.03 g/mol
LogP5.73
Rot. Bonds11

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

(2S)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide (PubChem CID 100569635) has the molecular formula C26H35ClN2O2 and a molecular weight of 443.03 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide
PubChem CID100569635
Molecular FormulaC26H35ClN2O2
Molecular Weight443.03 g/mol
Exact Mass442.24
IUPAC Name(2S)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1
InChIInChI=1S/C26H35ClN2O2/c1-5-17-28-26(31)24(6-2)29(18-22-9-7-8-10-23(22)27)25(30)16-13-20-11-14-21(15-12-20)19(3)4/h7-12,14-15,19,24H,5-6,13,16-18H2,1-4H3,(H,28,31)/t24-/m0/s1
InChIKeyXXVSPSWNUCMVGS-DEOSSOPVSA-N
XLogP5.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.03
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylpropanamide
CID 132668608
(2R)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide
CID 100568172
2-[(4-fluorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide
CID 132668007
(2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-propylbutanamide
CID 100542315
(2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide
CID 100555708
(2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide
CID 100570597
2-[(2-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylbutanamide
CID 132656034
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 100556959
2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-propylbutanamide
CID 132670478
N-tert-butyl-2-[(2-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]butanamide
CID 132714894
(2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide
CID 100570768
(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2-chlorophenyl)methyl]amino]butanamide
CID 100693866

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide (CID 100569635) is (2S)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide?
The InChIKey is XXVSPSWNUCMVGS-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H35ClN2O2/c1-5-17-28-26(31)24(6-2)29(18-22-9-7-8-10-23(22)27)25(30)16-13-20-11-14-21(15-12-20)19(3)4/h7-12,14-15,19,24H,5-6,13,16-18H2,1-4H3,(H,28,31)/t24-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide?
(2S)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide has a molecular weight of 443.03 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100569635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).