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

C29H48N4O4S — CID 68768067

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

6-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 68768067) has the molecular formula C29H48N4O4S and a molecular weight of 548.79 g/mol. Its IUPAC name is 6-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-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,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide
• PubChem CID: 68768067
• Molecular Formula: C29H48N4O4S
• Molecular Weight: 548.79 g/mol
• Exact Mass: 548.34
• IUPAC Name: 6-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-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](CS(=O)(=O)C(C)(C)C)C1
• InChI: InChI=1S/C29H48N4O4S/c1-19(2)32(9)21-13-14-24(20(17-21)18-38(36,37)29(6,7)8)33-16-15-23(27(33)35)31-26(34)22-11-10-12-25(30-22)28(3,4)5/h10-12,19-21,23-24H,13-18H2,1-9H3,(H,31,34)/t20-,21+,23-,24-/m0/s1
• InChIKey: JBOSCWBTPPCDHB-DVKRWUGUSA-N
• XLogP: 3.80
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.79
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-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,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide (CID 68768067) is 6-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-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,2R,4R)-2-(tert-butylsulfonylmethyl)-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,2R,4R)-2-(tert-butylsulfonylmethyl)-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](CS(=O)(=O)C(C)(C)C)C1.

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

The InChIKey is JBOSCWBTPPCDHB-DVKRWUGUSA-N. The full InChI is InChI=1S/C29H48N4O4S/c1-19(2)32(9)21-13-14-24(20(17-21)18-38(36,37)29(6,7)8)33-16-15-23(27(33)35)31-26(34)22-11-10-12-25(30-22)28(3,4)5/h10-12,19-21,23-24H,13-18H2,1-9H3,(H,31,34)/t20-,21+,23-,24-/m0/s1.

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

6-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 548.79 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 68768067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).