(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide

C28H40N2O3 — CID 100621006

IUPAC(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H40N2O3/c1-7-19-29-27(32)25(8-2)30(20-22-11-16-24(33-6)17-12-22)26(31)18-13-21-9-14-23(15-10-21)28(3,4)5/h9-12,14-17,25H,7-8,13,18-20H2,1-6H3,(H,29,32)/t25-/m0/s1
InChIKeyZTYLSGURCZRBCX-VWLOTQADSA-N
MW452.64 g/mol
LogP5.26
Rot. Bonds11

About (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100621006) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100621006
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H40N2O3/c1-7-19-29-27(32)25(8-2)30(20-22-11-16-24(33-6)17-12-22)26(31)18-13-21-9-14-23(15-10-21)28(3,4)5/h9-12,14-17,25H,7-8,13,18-20H2,1-6H3,(H,29,32)/t25-/m0/s1
InChIKeyZTYLSGURCZRBCX-VWLOTQADSA-N
XLogP5.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100608946
2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132672138
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598445
(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100500273
(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100617441
(2S)-N-[(2R)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100617427
(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide
CID 100507971
(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100520666
(2S)-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561539
2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylpropanamide
CID 132667509
2-[3,3-diphenylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132943485
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609726

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 100621006) is (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is ZTYLSGURCZRBCX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-7-19-29-27(32)25(8-2)30(20-22-11-16-24(33-6)17-12-22)26(31)18-13-21-9-14-23(15-10-21)28(3,4)5/h9-12,14-17,25H,7-8,13,18-20H2,1-6H3,(H,29,32)/t25-/m0/s1.
What are the key properties of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 452.64 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100621006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).