tert-butyl N-[1-(4-chlorophenyl)-3-[2-[(4-methylsulfinylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate

C30H40ClN3O4S — CID 142988008

About tert-butyl N-[1-(4-chlorophenyl)-3-[2-[(4-methylsulfinylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate

tert-butyl N-[1-(4-chlorophenyl)-3-[2-[(4-methylsulfinylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate (PubChem CID 142988008) has the molecular formula C30H40ClN3O4S and a molecular weight of 574.19 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chlorophenyl)-3-[2-[(4-methylsulfinylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(4-chlorophenyl)-3-[2-[(4-methylsulfinylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate
• PubChem CID: 142988008
• Molecular Formula: C30H40ClN3O4S
• Molecular Weight: 574.19 g/mol
• Exact Mass: 573.24
• IUPAC Name: tert-butyl N-[1-(4-chlorophenyl)-3-[2-[(4-methylsulfinylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate
• SMILES: CS(=O)c1ccc(CN2CCC3(CCN(CCC(NC(=O)OC(C)(C)C)c4ccc(Cl)cc4)CC3)C2=O)cc1
• InChI: InChI=1S/C30H40ClN3O4S/c1-29(2,3)38-28(36)32-26(23-7-9-24(31)10-8-23)13-17-33-18-14-30(15-19-33)16-20-34(27(30)35)21-22-5-11-25(12-6-22)39(4)37/h5-12,26H,13-21H2,1-4H3,(H,32,36)
• InChIKey: RHYSHGJWNIGYCV-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.19
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-3-[2-[(4-methylsulfinylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-3-[2-[(4-methylsulfinylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate (CID 142988008) is tert-butyl N-[1-(4-chlorophenyl)-3-[2-[(4-methylsulfinylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(4-chlorophenyl)-3-[2-[(4-methylsulfinylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[1-(4-chlorophenyl)-3-[2-[(4-methylsulfinylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate is CS(=O)c1ccc(CN2CCC3(CCN(CCC(NC(=O)OC(C)(C)C)c4ccc(Cl)cc4)CC3)C2=O)cc1.

What is the InChIKey of tert-butyl N-[1-(4-chlorophenyl)-3-[2-[(4-methylsulfinylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate?

The InChIKey is RHYSHGJWNIGYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN3O4S/c1-29(2,3)38-28(36)32-26(23-7-9-24(31)10-8-23)13-17-33-18-14-30(15-19-33)16-20-34(27(30)35)21-22-5-11-25(12-6-22)39(4)37/h5-12,26H,13-21H2,1-4H3,(H,32,36).

What are the key properties of tert-butyl N-[1-(4-chlorophenyl)-3-[2-[(4-methylsulfinylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate?

tert-butyl N-[1-(4-chlorophenyl)-3-[2-[(4-methylsulfinylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate has a molecular weight of 574.19 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(4-chlorophenyl)-3-[2-[(4-methylsulfinylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate is sourced from PubChem (CID 142988008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).