(2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide

C25H34N2O5 — CID 100521859

IUPAC(2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H34N2O5/c1-6-14-26-25(29)18(2)27(17-20-8-7-9-21(15-20)30-3)24(28)13-11-19-10-12-22(31-4)23(16-19)32-5/h7-10,12,15-16,18H,6,11,13-14,17H2,1-5H3,(H,26,29)/t18-/m0/s1
InChIKeyIKKFXQHFZCMCJQ-SFHVURJKSA-N
MW442.56 g/mol
LogP3.59
Rot. Bonds12

About (2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide

(2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100521859) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
PubChem CID100521859
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name(2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H34N2O5/c1-6-14-26-25(29)18(2)27(17-20-8-7-9-21(15-20)30-3)24(28)13-11-19-10-12-22(31-4)23(16-19)32-5/h7-10,12,15-16,18H,6,11,13-14,17H2,1-5H3,(H,26,29)/t18-/m0/s1
InChIKeyIKKFXQHFZCMCJQ-SFHVURJKSA-N
XLogP3.59
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100607334
(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100520666
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 133213633
2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132665296
2-[(3-methoxyphenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylpropanamide
CID 132669603
(2R)-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521771
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549915
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521090
2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201159
(2S)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100518976
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100661223
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propylpropanamide
CID 132672126

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide (CID 100521859) is (2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of (2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is IKKFXQHFZCMCJQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-6-14-26-25(29)18(2)27(17-20-8-7-9-21(15-20)30-3)24(28)13-11-19-10-12-22(31-4)23(16-19)32-5/h7-10,12,15-16,18H,6,11,13-14,17H2,1-5H3,(H,26,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
(2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 442.56 g/mol, XLogP of 3.59, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100521859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).