tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-methylphenyl]methyl]-N-(2-hydroxyethyl)carbamate

C30H44N4O6S — CID 66816898

IUPACtert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-methylphenyl]methyl]-N-(2-hydroxyethyl)carbamate
SMILESCc1cc(CN(CCO)C(=O)OC(C)(C)C)ccc1C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
InChIInChI=1S/C30H44N4O6S/c1-22-20-23(21-33(17-18-35)28(37)40-29(2,3)4)10-11-24(22)12-19-41(38,39)34-15-13-30(14-16-34)27(36)31-26(32-30)25-8-6-5-7-9-25/h10-12,19-20,25,35H,5-9,13-18,21H2,1-4H3,(H,31,32,36)
InChIKeyNZGAXGKZFAXQHN-UHFFFAOYSA-N
MW588.77 g/mol
LogP3.97
Rot. Bonds8

About tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-methylphenyl]methyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-methylphenyl]methyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 66816898) has the molecular formula C30H44N4O6S and a molecular weight of 588.77 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-methylphenyl]methyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-methylphenyl]methyl]-N-(2-hydroxyethyl)carbamate
PubChem CID66816898
Molecular FormulaC30H44N4O6S
Molecular Weight588.77 g/mol
Exact Mass588.30
IUPAC Nametert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-methylphenyl]methyl]-N-(2-hydroxyethyl)carbamate
SMILESCc1cc(CN(CCO)C(=O)OC(C)(C)C)ccc1C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
InChIInChI=1S/C30H44N4O6S/c1-22-20-23(21-33(17-18-35)28(37)40-29(2,3)4)10-11-24(22)12-19-41(38,39)34-15-13-30(14-16-34)27(36)31-26(32-30)25-8-6-5-7-9-25/h10-12,19-20,25,35H,5-9,13-18,21H2,1-4H3,(H,31,32,36)
InChIKeyNZGAXGKZFAXQHN-UHFFFAOYSA-N
XLogP3.97
TPSA128.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.77
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-methylphenyl]methyl]-N-(2-hydroxyethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-methylphenyl]methyl]-N-(2-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-methylphenyl]methyl]-N-(2-hydroxyethyl)carbamate (CID 66816898) is tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-methylphenyl]methyl]-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-methylphenyl]methyl]-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-methylphenyl]methyl]-N-(2-hydroxyethyl)carbamate is Cc1cc(CN(CCO)C(=O)OC(C)(C)C)ccc1C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O.
What is the InChIKey of tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-methylphenyl]methyl]-N-(2-hydroxyethyl)carbamate?
The InChIKey is NZGAXGKZFAXQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O6S/c1-22-20-23(21-33(17-18-35)28(37)40-29(2,3)4)10-11-24(22)12-19-41(38,39)34-15-13-30(14-16-34)27(36)31-26(32-30)25-8-6-5-7-9-25/h10-12,19-20,25,35H,5-9,13-18,21H2,1-4H3,(H,31,32,36).
What are the key properties of tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-methylphenyl]methyl]-N-(2-hydroxyethyl)carbamate?
tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-methylphenyl]methyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 588.77 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-methylphenyl]methyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 66816898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).