4-[1-[8-tert-butyl-2-(3-methylsulfonylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;3-(methylamino)propanoic acid

C37H53N3O6S — CID 143970758

IUPAC4-[1-[8-tert-butyl-2-(3-methylsulfonylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;3-(methylamino)propanoic acid
SMILESCC(C)(C)CCC(c1ccc(C=O)cc1)N1C(=O)C(c2cccc(S(C)(=O)=O)c2)=NC12CCC(C(C)(C)C)CC2.CNCCC(=O)O
InChIInChI=1S/C33H44N2O4S.C4H9NO2/c1-31(2,3)18-17-28(24-13-11-23(22-36)12-14-24)35-30(37)29(25-9-8-10-27(21-25)40(7,38)39)34-33(35)19-15-26(16-20-33)32(4,5)6;1-5-3-2-4(6)7/h8-14,21-22,26,28H,15-20H2,1-7H3;5H,2-3H2,1H3,(H,6,7)
InChIKeyCQTNLJGKWDCTSY-UHFFFAOYSA-N
MW667.91 g/mol
LogP6.71
Rot. Bonds10

About 4-[1-[8-tert-butyl-2-(3-methylsulfonylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;3-(methylamino)propanoic acid

4-[1-[8-tert-butyl-2-(3-methylsulfonylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;3-(methylamino)propanoic acid (PubChem CID 143970758) has the molecular formula C37H53N3O6S and a molecular weight of 667.91 g/mol. Its IUPAC name is 4-[1-[8-tert-butyl-2-(3-methylsulfonylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;3-(methylamino)propanoic acid.

Molecular Properties

Compound Name4-[1-[8-tert-butyl-2-(3-methylsulfonylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;3-(methylamino)propanoic acid
PubChem CID143970758
Molecular FormulaC37H53N3O6S
Molecular Weight667.91 g/mol
Exact Mass667.37
IUPAC Name4-[1-[8-tert-butyl-2-(3-methylsulfonylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;3-(methylamino)propanoic acid
SMILESCC(C)(C)CCC(c1ccc(C=O)cc1)N1C(=O)C(c2cccc(S(C)(=O)=O)c2)=NC12CCC(C(C)(C)C)CC2.CNCCC(=O)O
InChIInChI=1S/C33H44N2O4S.C4H9NO2/c1-31(2,3)18-17-28(24-13-11-23(22-36)12-14-24)35-30(37)29(25-9-8-10-27(21-25)40(7,38)39)34-33(35)19-15-26(16-20-33)32(4,5)6;1-5-3-2-4(6)7/h8-14,21-22,26,28H,15-20H2,1-7H3;5H,2-3H2,1H3,(H,6,7)
InChIKeyCQTNLJGKWDCTSY-UHFFFAOYSA-N
XLogP6.71
TPSA133.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.91
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[8-tert-butyl-2-(3-methylsulfonylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;3-(methylamino)propanoic acid?
The IUPAC name of 4-[1-[8-tert-butyl-2-(3-methylsulfonylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;3-(methylamino)propanoic acid (CID 143970758) is 4-[1-[8-tert-butyl-2-(3-methylsulfonylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;3-(methylamino)propanoic acid.
What is the SMILES notation for 4-[1-[8-tert-butyl-2-(3-methylsulfonylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;3-(methylamino)propanoic acid?
The canonical SMILES for 4-[1-[8-tert-butyl-2-(3-methylsulfonylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;3-(methylamino)propanoic acid is CC(C)(C)CCC(c1ccc(C=O)cc1)N1C(=O)C(c2cccc(S(C)(=O)=O)c2)=NC12CCC(C(C)(C)C)CC2.CNCCC(=O)O.
What is the InChIKey of 4-[1-[8-tert-butyl-2-(3-methylsulfonylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;3-(methylamino)propanoic acid?
The InChIKey is CQTNLJGKWDCTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O4S.C4H9NO2/c1-31(2,3)18-17-28(24-13-11-23(22-36)12-14-24)35-30(37)29(25-9-8-10-27(21-25)40(7,38)39)34-33(35)19-15-26(16-20-33)32(4,5)6;1-5-3-2-4(6)7/h8-14,21-22,26,28H,15-20H2,1-7H3;5H,2-3H2,1H3,(H,6,7).
What are the key properties of 4-[1-[8-tert-butyl-2-(3-methylsulfonylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;3-(methylamino)propanoic acid?
4-[1-[8-tert-butyl-2-(3-methylsulfonylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;3-(methylamino)propanoic acid has a molecular weight of 667.91 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[8-tert-butyl-2-(3-methylsulfonylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;3-(methylamino)propanoic acid is sourced from PubChem (CID 143970758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).