tert-butyl N-[2-[[3-[(3S)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate

C32H57N5O4 — CID 118674228

About tert-butyl N-[2-[[3-[(3S)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[3-[(3S)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 118674228) has the molecular formula C32H57N5O4 and a molecular weight of 575.84 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[(3S)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-[(3S)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 118674228
• Molecular Formula: C32H57N5O4
• Molecular Weight: 575.84 g/mol
• Exact Mass: 575.44
• IUPAC Name: tert-butyl N-[2-[[3-[(3S)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CC(C)CCNC(=O)[C@H]1CC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CCC1(C)C
• InChI: InChI=1S/C32H57N5O4/c1-23(2)14-16-33-29(38)26-20-24(13-15-32(26,6)7)28-25(22-37(34-28)27-12-10-11-19-40-27)21-35(8)17-18-36(9)30(39)41-31(3,4)5/h22-24,26-27H,10-21H2,1-9H3,(H,33,38)/t24?,26-,27?/m1/s1
• InChIKey: LMROMMSCMMQDSW-HHZPJPPKSA-N
• XLogP: 5.95
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.84
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[(3S)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[3-[(3S)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (CID 118674228) is tert-butyl N-[2-[[3-[(3S)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-[(3S)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[3-[(3S)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is CC(C)CCNC(=O)[C@H]1CC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CCC1(C)C.

What is the InChIKey of tert-butyl N-[2-[[3-[(3S)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is LMROMMSCMMQDSW-HHZPJPPKSA-N. The full InChI is InChI=1S/C32H57N5O4/c1-23(2)14-16-33-29(38)26-20-24(13-15-32(26,6)7)28-25(22-37(34-28)27-12-10-11-19-40-27)21-35(8)17-18-36(9)30(39)41-31(3,4)5/h22-24,26-27H,10-21H2,1-9H3,(H,33,38)/t24?,26-,27?/m1/s1.

What are the key properties of tert-butyl N-[2-[[3-[(3S)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[[3-[(3S)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 575.84 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-[(3S)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 118674228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).