2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(methanesulfonamido)ethyl]acetamide

C26H41N5O4S — CID 130200458

IUPAC2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(methanesulfonamido)ethyl]acetamide
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)NCCNS(C)(=O)=O)C(=O)N2CC1CCC1
InChIInChI=1S/C26H41N5O4S/c1-29(2)26(22-10-5-4-6-11-22)14-12-25(13-15-26)20-30(24(33)31(25)18-21-8-7-9-21)19-23(32)27-16-17-28-36(3,34)35/h4-6,10-11,21,28H,7-9,12-20H2,1-3H3,(H,27,32)
InChIKeyZFJNUVXQLHWTPW-UHFFFAOYSA-N
MW519.71 g/mol
LogP1.96
Rot. Bonds10

About 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(methanesulfonamido)ethyl]acetamide

2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(methanesulfonamido)ethyl]acetamide (PubChem CID 130200458) has the molecular formula C26H41N5O4S and a molecular weight of 519.71 g/mol. Its IUPAC name is 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(methanesulfonamido)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(methanesulfonamido)ethyl]acetamide
PubChem CID130200458
Molecular FormulaC26H41N5O4S
Molecular Weight519.71 g/mol
Exact Mass519.29
IUPAC Name2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(methanesulfonamido)ethyl]acetamide
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)NCCNS(C)(=O)=O)C(=O)N2CC1CCC1
InChIInChI=1S/C26H41N5O4S/c1-29(2)26(22-10-5-4-6-11-22)14-12-25(13-15-26)20-30(24(33)31(25)18-21-8-7-9-21)19-23(32)27-16-17-28-36(3,34)35/h4-6,10-11,21,28H,7-9,12-20H2,1-3H3,(H,27,32)
InChIKeyZFJNUVXQLHWTPW-UHFFFAOYSA-N
XLogP1.96
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.71
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(methanesulfonamido)ethyl]acetamide?
The IUPAC name of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(methanesulfonamido)ethyl]acetamide (CID 130200458) is 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(methanesulfonamido)ethyl]acetamide.
What is the SMILES notation for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(methanesulfonamido)ethyl]acetamide?
The canonical SMILES for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(methanesulfonamido)ethyl]acetamide is CN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)NCCNS(C)(=O)=O)C(=O)N2CC1CCC1.
What is the InChIKey of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(methanesulfonamido)ethyl]acetamide?
The InChIKey is ZFJNUVXQLHWTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O4S/c1-29(2)26(22-10-5-4-6-11-22)14-12-25(13-15-26)20-30(24(33)31(25)18-21-8-7-9-21)19-23(32)27-16-17-28-36(3,34)35/h4-6,10-11,21,28H,7-9,12-20H2,1-3H3,(H,27,32).
What are the key properties of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(methanesulfonamido)ethyl]acetamide?
2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(methanesulfonamido)ethyl]acetamide has a molecular weight of 519.71 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(methanesulfonamido)ethyl]acetamide is sourced from PubChem (CID 130200458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).