3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid

C35H45Cl2N3O4 — CID 53469628

IUPAC3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C35H45Cl2N3O4/c1-33(2,3)15-13-28(22-7-9-23(10-8-22)31(43)38-18-14-29(41)42)40-32(44)30(24-19-26(36)21-27(37)20-24)39-35(40)16-11-25(12-17-35)34(4,5)6/h7-10,19-21,25,28H,11-18H2,1-6H3,(H,38,43)(H,41,42)/t25?,28-,35?/m1/s1
InChIKeyHJKJOOGZBWPJHY-ABAYTZJJSA-N
MW642.67 g/mol
LogP8.33
Rot. Bonds9

About 3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid

3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (PubChem CID 53469628) has the molecular formula C35H45Cl2N3O4 and a molecular weight of 642.67 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
PubChem CID53469628
Molecular FormulaC35H45Cl2N3O4
Molecular Weight642.67 g/mol
Exact Mass641.28
IUPAC Name3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C35H45Cl2N3O4/c1-33(2,3)15-13-28(22-7-9-23(10-8-22)31(43)38-18-14-29(41)42)40-32(44)30(24-19-26(36)21-27(37)20-24)39-35(40)16-11-25(12-17-35)34(4,5)6/h7-10,19-21,25,28H,11-18H2,1-6H3,(H,38,43)(H,41,42)/t25?,28-,35?/m1/s1
InChIKeyHJKJOOGZBWPJHY-ABAYTZJJSA-N
XLogP8.33
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.67
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (CID 53469628) is 3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
The InChIKey is HJKJOOGZBWPJHY-ABAYTZJJSA-N. The full InChI is InChI=1S/C35H45Cl2N3O4/c1-33(2,3)15-13-28(22-7-9-23(10-8-22)31(43)38-18-14-29(41)42)40-32(44)30(24-19-26(36)21-27(37)20-24)39-35(40)16-11-25(12-17-35)34(4,5)6/h7-10,19-21,25,28H,11-18H2,1-6H3,(H,38,43)(H,41,42)/t25?,28-,35?/m1/s1.
What are the key properties of 3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid has a molecular weight of 642.67 g/mol, XLogP of 8.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 53469628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).