1-[2-[(3-methyloxetane-3-carbonyl)amino]propanoyl]-N-[[4-(2-methyl-1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C25H32N4O4 — CID 123926740

About 1-[2-[(3-methyloxetane-3-carbonyl)amino]propanoyl]-N-[[4-(2-methyl-1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[(3-methyloxetane-3-carbonyl)amino]propanoyl]-N-[[4-(2-methyl-1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 123926740) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[2-[(3-methyloxetane-3-carbonyl)amino]propanoyl]-N-[[4-(2-methyl-1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(3-methyloxetane-3-carbonyl)amino]propanoyl]-N-[[4-(2-methyl-1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 123926740
• Molecular Formula: C25H32N4O4
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.24
• IUPAC Name: 1-[2-[(3-methyloxetane-3-carbonyl)amino]propanoyl]-N-[[4-(2-methyl-1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1[nH]ccc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(C)NC(=O)C2(C)COC2)cc1
• InChI: InChI=1S/C25H32N4O4/c1-16-20(10-11-26-16)19-8-6-18(7-9-19)13-27-22(30)21-5-4-12-29(21)23(31)17(2)28-24(32)25(3)14-33-15-25/h6-11,17,21,26H,4-5,12-15H2,1-3H3,(H,27,30)(H,28,32)
• InChIKey: YGZHORLQJSOWIN-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methyloxetane-3-carbonyl)amino]propanoyl]-N-[[4-(2-methyl-1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[(3-methyloxetane-3-carbonyl)amino]propanoyl]-N-[[4-(2-methyl-1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 123926740) is 1-[2-[(3-methyloxetane-3-carbonyl)amino]propanoyl]-N-[[4-(2-methyl-1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[(3-methyloxetane-3-carbonyl)amino]propanoyl]-N-[[4-(2-methyl-1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[(3-methyloxetane-3-carbonyl)amino]propanoyl]-N-[[4-(2-methyl-1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1[nH]ccc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(C)NC(=O)C2(C)COC2)cc1.

What is the InChIKey of 1-[2-[(3-methyloxetane-3-carbonyl)amino]propanoyl]-N-[[4-(2-methyl-1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is YGZHORLQJSOWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-16-20(10-11-26-16)19-8-6-18(7-9-19)13-27-22(30)21-5-4-12-29(21)23(31)17(2)28-24(32)25(3)14-33-15-25/h6-11,17,21,26H,4-5,12-15H2,1-3H3,(H,27,30)(H,28,32).

What are the key properties of 1-[2-[(3-methyloxetane-3-carbonyl)amino]propanoyl]-N-[[4-(2-methyl-1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[(3-methyloxetane-3-carbonyl)amino]propanoyl]-N-[[4-(2-methyl-1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3-methyloxetane-3-carbonyl)amino]propanoyl]-N-[[4-(2-methyl-1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123926740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).