1-(2-aminopropanoyl)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide

C19H32N4O5 — CID 145142963

About 1-(2-aminopropanoyl)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide

1-(2-aminopropanoyl)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 145142963) has the molecular formula C19H32N4O5 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-(2-aminopropanoyl)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-aminopropanoyl)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
• PubChem CID: 145142963
• Molecular Formula: C19H32N4O5
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.24
• IUPAC Name: 1-(2-aminopropanoyl)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)C1CCCN1C(=O)C(C)N)C(=O)C1(C)CO1
• InChI: InChI=1S/C19H32N4O5/c1-11(2)8-13(16(25)19(4)10-28-19)22-15(24)9-21-17(26)14-6-5-7-23(14)18(27)12(3)20/h11-14H,5-10,20H2,1-4H3,(H,21,26)(H,22,24)/t12?,13-,14?,19?/m0/s1
• InChIKey: BJCWXHNUGICVQA-NWRIMCLESA-N
• XLogP: -0.67
• TPSA: 134.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopropanoyl)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2-aminopropanoyl)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide (CID 145142963) is 1-(2-aminopropanoyl)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2-aminopropanoyl)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2-aminopropanoyl)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)CNC(=O)C1CCCN1C(=O)C(C)N)C(=O)C1(C)CO1.

What is the InChIKey of 1-(2-aminopropanoyl)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The InChIKey is BJCWXHNUGICVQA-NWRIMCLESA-N. The full InChI is InChI=1S/C19H32N4O5/c1-11(2)8-13(16(25)19(4)10-28-19)22-15(24)9-21-17(26)14-6-5-7-23(14)18(27)12(3)20/h11-14H,5-10,20H2,1-4H3,(H,21,26)(H,22,24)/t12?,13-,14?,19?/m0/s1.

What are the key properties of 1-(2-aminopropanoyl)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

1-(2-aminopropanoyl)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 396.49 g/mol, XLogP of -0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-aminopropanoyl)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145142963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).