(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide

C19H26N4O4 — CID 24784426

IUPAC(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide
SMILESCOc1ccc(CCNC(=O)C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1OC
InChIInChI=1S/C19H26N4O4/c1-26-16-6-5-13(10-17(16)27-2)7-8-22-18(24)11-15(21)19(25)23-9-3-4-14(23)12-20/h5-6,10,14-15H,3-4,7-9,11,21H2,1-2H3,(H,22,24)/t14-,15-/m0/s1
InChIKeyHJMXMWNMTNQTDK-GJZGRUSLSA-N
MW374.44 g/mol
LogP0.59
Rot. Bonds8

About (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide

(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide (PubChem CID 24784426) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide
PubChem CID24784426
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide
SMILESCOc1ccc(CCNC(=O)C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1OC
InChIInChI=1S/C19H26N4O4/c1-26-16-6-5-13(10-17(16)27-2)7-8-22-18(24)11-15(21)19(25)23-9-3-4-14(23)12-20/h5-6,10,14-15H,3-4,7-9,11,21H2,1-2H3,(H,22,24)/t14-,15-/m0/s1
InChIKeyHJMXMWNMTNQTDK-GJZGRUSLSA-N
XLogP0.59
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide?
The IUPAC name of (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide (CID 24784426) is (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide.
What is the SMILES notation for (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide?
The canonical SMILES for (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide is COc1ccc(CCNC(=O)C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1OC.
What is the InChIKey of (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide?
The InChIKey is HJMXMWNMTNQTDK-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-26-16-6-5-13(10-17(16)27-2)7-8-22-18(24)11-15(21)19(25)23-9-3-4-14(23)12-20/h5-6,10,14-15H,3-4,7-9,11,21H2,1-2H3,(H,22,24)/t14-,15-/m0/s1.
What are the key properties of (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide?
(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide has a molecular weight of 374.44 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide is sourced from PubChem (CID 24784426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).