(3S)-2-tert-butyl-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid

C26H37N3O2 — CID 69062339

About (3S)-2-tert-butyl-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid

(3S)-2-tert-butyl-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 69062339) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is (3S)-2-tert-butyl-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-tert-butyl-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid
• PubChem CID: 69062339
• Molecular Formula: C26H37N3O2
• Molecular Weight: 423.60 g/mol
• Exact Mass: 423.29
• IUPAC Name: (3S)-2-tert-butyl-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid
• SMILES: CC(C)CN(Cc1ccccc1Cc1ccccn1)[C@H]1CCN(C(=O)O)C1C(C)(C)C
• InChI: InChI=1S/C26H37N3O2/c1-19(2)17-28(23-13-15-29(25(30)31)24(23)26(3,4)5)18-21-11-7-6-10-20(21)16-22-12-8-9-14-27-22/h6-12,14,19,23-24H,13,15-18H2,1-5H3,(H,30,31)/t23-,24?/m0/s1
• InChIKey: GBEOVXZBSCBDRS-UXMRNZNESA-N
• XLogP: 5.30
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.60
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3S)-2-tert-butyl-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid (CID 69062339) is (3S)-2-tert-butyl-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3S)-2-tert-butyl-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3S)-2-tert-butyl-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid is CC(C)CN(Cc1ccccc1Cc1ccccn1)[C@H]1CCN(C(=O)O)C1C(C)(C)C.

What is the InChIKey of (3S)-2-tert-butyl-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid?

The InChIKey is GBEOVXZBSCBDRS-UXMRNZNESA-N. The full InChI is InChI=1S/C26H37N3O2/c1-19(2)17-28(23-13-15-29(25(30)31)24(23)26(3,4)5)18-21-11-7-6-10-20(21)16-22-12-8-9-14-27-22/h6-12,14,19,23-24H,13,15-18H2,1-5H3,(H,30,31)/t23-,24?/m0/s1.

What are the key properties of (3S)-2-tert-butyl-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid?

(3S)-2-tert-butyl-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 423.60 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-tert-butyl-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69062339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).