6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-2-(2-hydroxypropan-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide

C27H44N4O3 — CID 68767057

About 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-2-(2-hydroxypropan-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide

6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-2-(2-hydroxypropan-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 68767057) has the molecular formula C27H44N4O3 and a molecular weight of 472.67 g/mol. Its IUPAC name is 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-2-(2-hydroxypropan-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-2-(2-hydroxypropan-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide
• PubChem CID: 68767057
• Molecular Formula: C27H44N4O3
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.34
• IUPAC Name: 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-2-(2-hydroxypropan-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)n3)C2=O)[C@@H](C(C)(C)O)C1
• InChI: InChI=1S/C27H44N4O3/c1-17(2)30(8)18-12-13-22(19(16-18)27(6,7)34)31-15-14-21(25(31)33)29-24(32)20-10-9-11-23(28-20)26(3,4)5/h9-11,17-19,21-22,34H,12-16H2,1-8H3,(H,29,32)/t18-,19+,21+,22+/m1/s1
• InChIKey: CXZHVHDUTKBDFQ-WAGURGNTSA-N
• XLogP: 3.36
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-2-(2-hydroxypropan-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide?

The IUPAC name of 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-2-(2-hydroxypropan-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide (CID 68767057) is 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-2-(2-hydroxypropan-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide.

What is the SMILES notation for 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-2-(2-hydroxypropan-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide?

The canonical SMILES for 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-2-(2-hydroxypropan-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)n3)C2=O)[C@@H](C(C)(C)O)C1.

What is the InChIKey of 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-2-(2-hydroxypropan-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide?

The InChIKey is CXZHVHDUTKBDFQ-WAGURGNTSA-N. The full InChI is InChI=1S/C27H44N4O3/c1-17(2)30(8)18-12-13-22(19(16-18)27(6,7)34)31-15-14-21(25(31)33)29-24(32)20-10-9-11-23(28-20)26(3,4)5/h9-11,17-19,21-22,34H,12-16H2,1-8H3,(H,29,32)/t18-,19+,21+,22+/m1/s1.

What are the key properties of 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-2-(2-hydroxypropan-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide?

6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-2-(2-hydroxypropan-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 472.67 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-2-(2-hydroxypropan-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 68767057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).