tert-butyl N-[3-methoxy-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate

C30H46N4O6S — CID 70933533

About tert-butyl N-[3-methoxy-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate

tert-butyl N-[3-methoxy-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate (PubChem CID 70933533) has the molecular formula C30H46N4O6S and a molecular weight of 590.79 g/mol. Its IUPAC name is tert-butyl N-[3-methoxy-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methoxy-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate
• PubChem CID: 70933533
• Molecular Formula: C30H46N4O6S
• Molecular Weight: 590.79 g/mol
• Exact Mass: 590.31
• IUPAC Name: tert-butyl N-[3-methoxy-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate
• SMILES: COc1cc(N(C)C(=O)OC(C)(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
• InChI: InChI=1S/C30H46N4O6S/c1-20-8-10-22(11-9-20)26-31-27(35)30(32-26)13-15-34(16-14-30)41(37,38)17-12-24-21(2)18-23(19-25(24)39-7)33(6)28(36)40-29(3,4)5/h18-20,22H,8-17H2,1-7H3,(H,31,32,35)
• InChIKey: CXLALORRSIBSBL-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 117.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.79
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methoxy-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-methoxy-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate (CID 70933533) is tert-butyl N-[3-methoxy-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-methoxy-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-methoxy-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate is COc1cc(N(C)C(=O)OC(C)(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O.

What is the InChIKey of tert-butyl N-[3-methoxy-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate?

The InChIKey is CXLALORRSIBSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O6S/c1-20-8-10-22(11-9-20)26-31-27(35)30(32-26)13-15-34(16-14-30)41(37,38)17-12-24-21(2)18-23(19-25(24)39-7)33(6)28(36)40-29(3,4)5/h18-20,22H,8-17H2,1-7H3,(H,31,32,35).

What are the key properties of tert-butyl N-[3-methoxy-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate?

tert-butyl N-[3-methoxy-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate has a molecular weight of 590.79 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-methoxy-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 70933533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).