3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-methyl-1-phenylpropyl)propanamide

C20H28N4O2 — CID 11703158

IUPAC3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-methyl-1-phenylpropyl)propanamide
SMILESCC(C)C(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIInChI=1S/C20H28N4O2/c1-15(2)20(16-7-4-3-5-8-16)23-18(25)10-11-22-14-19(26)24-12-6-9-17(24)13-21/h3-5,7-8,15,17,20,22H,6,9-12,14H2,1-2H3,(H,23,25)/t17-,20?/m0/s1
InChIKeyALAZHGPNVAHHCA-DIMJTDRSSA-N
MW356.47 g/mol
LogP1.99
Rot. Bonds8

About 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-methyl-1-phenylpropyl)propanamide

3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-methyl-1-phenylpropyl)propanamide (PubChem CID 11703158) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-methyl-1-phenylpropyl)propanamide.

Molecular Properties

Compound Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-methyl-1-phenylpropyl)propanamide
PubChem CID11703158
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-methyl-1-phenylpropyl)propanamide
SMILESCC(C)C(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIInChI=1S/C20H28N4O2/c1-15(2)20(16-7-4-3-5-8-16)23-18(25)10-11-22-14-19(26)24-12-6-9-17(24)13-21/h3-5,7-8,15,17,20,22H,6,9-12,14H2,1-2H3,(H,23,25)/t17-,20?/m0/s1
InChIKeyALAZHGPNVAHHCA-DIMJTDRSSA-N
XLogP1.99
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-methyl-1-phenylpropyl)propanamide?
The IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-methyl-1-phenylpropyl)propanamide (CID 11703158) is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-methyl-1-phenylpropyl)propanamide.
What is the SMILES notation for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-methyl-1-phenylpropyl)propanamide?
The canonical SMILES for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-methyl-1-phenylpropyl)propanamide is CC(C)C(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1.
What is the InChIKey of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-methyl-1-phenylpropyl)propanamide?
The InChIKey is ALAZHGPNVAHHCA-DIMJTDRSSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15(2)20(16-7-4-3-5-8-16)23-18(25)10-11-22-14-19(26)24-12-6-9-17(24)13-21/h3-5,7-8,15,17,20,22H,6,9-12,14H2,1-2H3,(H,23,25)/t17-,20?/m0/s1.
What are the key properties of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-methyl-1-phenylpropyl)propanamide?
3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-methyl-1-phenylpropyl)propanamide has a molecular weight of 356.47 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2-methyl-1-phenylpropyl)propanamide is sourced from PubChem (CID 11703158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).