(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-(3-methyl-1-phenylbutan-2-yl)-4-oxobutanamide

C20H28N4O2 — CID 24785152

IUPAC(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-(3-methyl-1-phenylbutan-2-yl)-4-oxobutanamide
SMILESCC(C)C(Cc1ccccc1)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C20H28N4O2/c1-14(2)18(11-15-7-4-3-5-8-15)23-19(25)12-17(22)20(26)24-10-6-9-16(24)13-21/h3-5,7-8,14,16-18H,6,9-12,22H2,1-2H3,(H,23,25)/t16-,17-,18?/m0/s1
InChIKeyRXYQORMYEGIIIL-UBFHEZILSA-N
MW356.47 g/mol
LogP1.60
Rot. Bonds7

About (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-(3-methyl-1-phenylbutan-2-yl)-4-oxobutanamide

(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-(3-methyl-1-phenylbutan-2-yl)-4-oxobutanamide (PubChem CID 24785152) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-(3-methyl-1-phenylbutan-2-yl)-4-oxobutanamide.

Molecular Properties

Compound Name(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-(3-methyl-1-phenylbutan-2-yl)-4-oxobutanamide
PubChem CID24785152
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-(3-methyl-1-phenylbutan-2-yl)-4-oxobutanamide
SMILESCC(C)C(Cc1ccccc1)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C20H28N4O2/c1-14(2)18(11-15-7-4-3-5-8-15)23-19(25)12-17(22)20(26)24-10-6-9-16(24)13-21/h3-5,7-8,14,16-18H,6,9-12,22H2,1-2H3,(H,23,25)/t16-,17-,18?/m0/s1
InChIKeyRXYQORMYEGIIIL-UBFHEZILSA-N
XLogP1.60
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-(3-methyl-1-phenylbutan-2-yl)-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-(3-methyl-1-phenylbutan-2-yl)-4-oxobutanamide?
The IUPAC name of (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-(3-methyl-1-phenylbutan-2-yl)-4-oxobutanamide (CID 24785152) is (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-(3-methyl-1-phenylbutan-2-yl)-4-oxobutanamide.
What is the SMILES notation for (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-(3-methyl-1-phenylbutan-2-yl)-4-oxobutanamide?
The canonical SMILES for (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-(3-methyl-1-phenylbutan-2-yl)-4-oxobutanamide is CC(C)C(Cc1ccccc1)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-(3-methyl-1-phenylbutan-2-yl)-4-oxobutanamide?
The InChIKey is RXYQORMYEGIIIL-UBFHEZILSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-14(2)18(11-15-7-4-3-5-8-15)23-19(25)12-17(22)20(26)24-10-6-9-16(24)13-21/h3-5,7-8,14,16-18H,6,9-12,22H2,1-2H3,(H,23,25)/t16-,17-,18?/m0/s1.
What are the key properties of (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-(3-methyl-1-phenylbutan-2-yl)-4-oxobutanamide?
(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-(3-methyl-1-phenylbutan-2-yl)-4-oxobutanamide has a molecular weight of 356.47 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-(3-methyl-1-phenylbutan-2-yl)-4-oxobutanamide is sourced from PubChem (CID 24785152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).