methyl 2-(benzenesulfonamido)-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoate

C25H31N5O6S — CID 58733460

IUPACmethyl 2-(benzenesulfonamido)-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoate
SMILESCOC(=O)C(CNC(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H31N5O6S/c1-28-18-30(19-9-5-3-6-10-19)25(23(28)32)13-15-29(16-14-25)24(33)26-17-21(22(31)36-2)27-37(34,35)20-11-7-4-8-12-20/h3-12,21,27H,13-18H2,1-2H3,(H,26,33)
InChIKeyCDMGCQMERQOHRQ-UHFFFAOYSA-N
MW529.62 g/mol
LogP0.99
Rot. Bonds7

About methyl 2-(benzenesulfonamido)-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoate

methyl 2-(benzenesulfonamido)-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoate (PubChem CID 58733460) has the molecular formula C25H31N5O6S and a molecular weight of 529.62 g/mol. Its IUPAC name is methyl 2-(benzenesulfonamido)-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonamido)-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoate
PubChem CID58733460
Molecular FormulaC25H31N5O6S
Molecular Weight529.62 g/mol
Exact Mass529.20
IUPAC Namemethyl 2-(benzenesulfonamido)-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoate
SMILESCOC(=O)C(CNC(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H31N5O6S/c1-28-18-30(19-9-5-3-6-10-19)25(23(28)32)13-15-29(16-14-25)24(33)26-17-21(22(31)36-2)27-37(34,35)20-11-7-4-8-12-20/h3-12,21,27H,13-18H2,1-2H3,(H,26,33)
InChIKeyCDMGCQMERQOHRQ-UHFFFAOYSA-N
XLogP0.99
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoic acid
CID 22350001
methyl 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2-bromo-6-methylbenzoyl)amino]propanoate
CID 20814920
3-(2-methoxy-2-oxo-1-phenylethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 66652228
methane;3-methyl-1-phenyl-8-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one
CID 158615147
2-[(2,6-dichlorobenzoyl)amino]-3-[[3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
CID 20814880
8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 6269102
3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 20814893
3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 20814895
5-ethyl-2-fluoro-N-[(2S)-3-methoxy-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
CID 118417601
dimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate
CID 87855059
4-fluoro-3-methyl-N-[(2R)-3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
CID 118417236
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonamido)-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoate?
The IUPAC name of methyl 2-(benzenesulfonamido)-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoate (CID 58733460) is methyl 2-(benzenesulfonamido)-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 2-(benzenesulfonamido)-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoate?
The canonical SMILES for methyl 2-(benzenesulfonamido)-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoate is COC(=O)C(CNC(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccccc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonamido)-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoate?
The InChIKey is CDMGCQMERQOHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O6S/c1-28-18-30(19-9-5-3-6-10-19)25(23(28)32)13-15-29(16-14-25)24(33)26-17-21(22(31)36-2)27-37(34,35)20-11-7-4-8-12-20/h3-12,21,27H,13-18H2,1-2H3,(H,26,33).
What are the key properties of methyl 2-(benzenesulfonamido)-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoate?
methyl 2-(benzenesulfonamido)-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoate has a molecular weight of 529.62 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonamido)-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoate is sourced from PubChem (CID 58733460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).