tert-butyl 4-[3-methyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-3-oxopiperazine-1-carboxylate

C32H45N5O6S — CID 66816220

About tert-butyl 4-[3-methyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[3-methyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-3-oxopiperazine-1-carboxylate (PubChem CID 66816220) has the molecular formula C32H45N5O6S and a molecular weight of 627.81 g/mol. Its IUPAC name is tert-butyl 4-[3-methyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-methyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-3-oxopiperazine-1-carboxylate
• PubChem CID: 66816220
• Molecular Formula: C32H45N5O6S
• Molecular Weight: 627.81 g/mol
• Exact Mass: 627.31
• IUPAC Name: tert-butyl 4-[3-methyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-3-oxopiperazine-1-carboxylate
• SMILES: Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
• InChI: InChI=1S/C32H45N5O6S/c1-22-6-8-25(9-7-22)28-33-29(39)32(34-28)13-15-36(16-14-32)44(41,42)19-12-24-10-11-26(20-23(24)2)37-18-17-35(21-27(37)38)30(40)43-31(3,4)5/h10-12,19-20,22,25H,6-9,13-18,21H2,1-5H3,(H,33,34,39)/b19-12+
• InChIKey: PCPLRBYPJWKNOS-XDHOZWIPSA-N
• XLogP: 4.07
• TPSA: 128.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.81
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-3-oxopiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-methyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-3-oxopiperazine-1-carboxylate (CID 66816220) is tert-butyl 4-[3-methyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-3-oxopiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-methyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-3-oxopiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-methyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-3-oxopiperazine-1-carboxylate is Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O.

What is the InChIKey of tert-butyl 4-[3-methyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-3-oxopiperazine-1-carboxylate?

The InChIKey is PCPLRBYPJWKNOS-XDHOZWIPSA-N. The full InChI is InChI=1S/C32H45N5O6S/c1-22-6-8-25(9-7-22)28-33-29(39)32(34-28)13-15-36(16-14-32)44(41,42)19-12-24-10-11-26(20-23(24)2)37-18-17-35(21-27(37)38)30(40)43-31(3,4)5/h10-12,19-20,22,25H,6-9,13-18,21H2,1-5H3,(H,33,34,39)/b19-12+.

What are the key properties of tert-butyl 4-[3-methyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-3-oxopiperazine-1-carboxylate?

tert-butyl 4-[3-methyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 627.81 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-methyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 66816220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).