N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-4-(hydroxymethyl)benzamide

C23H33N3O3 — CID 171389639

About N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-4-(hydroxymethyl)benzamide

N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-4-(hydroxymethyl)benzamide (PubChem CID 171389639) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-4-(hydroxymethyl)benzamide.

Molecular Properties

• Compound Name: N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-4-(hydroxymethyl)benzamide
• PubChem CID: 171389639
• Molecular Formula: C23H33N3O3
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.25
• IUPAC Name: N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-4-(hydroxymethyl)benzamide
• SMILES: O=C(NC[C@@H]1CC[C@H](CC(=O)N2CCCC2)N1CC1CC1)c1ccc(CO)cc1
• InChI: InChI=1S/C23H33N3O3/c27-16-18-5-7-19(8-6-18)23(29)24-14-21-10-9-20(26(21)15-17-3-4-17)13-22(28)25-11-1-2-12-25/h5-8,17,20-21,27H,1-4,9-16H2,(H,24,29)/t20-,21+/m1/s1
• InChIKey: SVBBKMCUYVNWDS-RTWAWAEBSA-N
• XLogP: 2.16
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-4-(hydroxymethyl)benzamide?

The IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-4-(hydroxymethyl)benzamide (CID 171389639) is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-4-(hydroxymethyl)benzamide.

What is the SMILES notation for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-4-(hydroxymethyl)benzamide?

The canonical SMILES for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-4-(hydroxymethyl)benzamide is O=C(NC[C@@H]1CC[C@H](CC(=O)N2CCCC2)N1CC1CC1)c1ccc(CO)cc1.

What is the InChIKey of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-4-(hydroxymethyl)benzamide?

The InChIKey is SVBBKMCUYVNWDS-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H33N3O3/c27-16-18-5-7-19(8-6-18)23(29)24-14-21-10-9-20(26(21)15-17-3-4-17)13-22(28)25-11-1-2-12-25/h5-8,17,20-21,27H,1-4,9-16H2,(H,24,29)/t20-,21+/m1/s1.

What are the key properties of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-4-(hydroxymethyl)benzamide?

N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-4-(hydroxymethyl)benzamide has a molecular weight of 399.54 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-4-(hydroxymethyl)benzamide is sourced from PubChem (CID 171389639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).