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

C34H51N3O4 — CID 71202204

IUPAC3-[[4-[(1R)-1-[8-tert-butyl-2-(cyclobutylmethyl)-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(CC2CCC2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C34H51N3O4/c1-32(2,3)18-16-28(24-10-12-25(13-11-24)30(40)35-21-17-29(38)39)37-31(41)27(22-23-8-7-9-23)36-34(37)19-14-26(15-20-34)33(4,5)6/h10-13,23,26,28H,7-9,14-22H2,1-6H3,(H,35,40)(H,38,39)/t26?,28-,34?/m1/s1
InChIKeyHYIUCBUHXSOFBF-MAXNCVPYSA-N
MW565.80 g/mol
LogP7.16
Rot. Bonds10

About 3-[[4-[(1R)-1-[8-tert-butyl-2-(cyclobutylmethyl)-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-(cyclobutylmethyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (PubChem CID 71202204) has the molecular formula C34H51N3O4 and a molecular weight of 565.80 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[8-tert-butyl-2-(cyclobutylmethyl)-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-(cyclobutylmethyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
PubChem CID71202204
Molecular FormulaC34H51N3O4
Molecular Weight565.80 g/mol
Exact Mass565.39
IUPAC Name3-[[4-[(1R)-1-[8-tert-butyl-2-(cyclobutylmethyl)-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(CC2CCC2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C34H51N3O4/c1-32(2,3)18-16-28(24-10-12-25(13-11-24)30(40)35-21-17-29(38)39)37-31(41)27(22-23-8-7-9-23)36-34(37)19-14-26(15-20-34)33(4,5)6/h10-13,23,26,28H,7-9,14-22H2,1-6H3,(H,35,40)(H,38,39)/t26?,28-,34?/m1/s1
InChIKeyHYIUCBUHXSOFBF-MAXNCVPYSA-N
XLogP7.16
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.80
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(1R)-1-[8-tert-butyl-2-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (CID 71202204) is 3-[[4-[(1R)-1-[8-tert-butyl-2-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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(CC2CCC2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 3-[[4-[(1R)-1-[8-tert-butyl-2-(cyclobutylmethyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
The InChIKey is HYIUCBUHXSOFBF-MAXNCVPYSA-N. The full InChI is InChI=1S/C34H51N3O4/c1-32(2,3)18-16-28(24-10-12-25(13-11-24)30(40)35-21-17-29(38)39)37-31(41)27(22-23-8-7-9-23)36-34(37)19-14-26(15-20-34)33(4,5)6/h10-13,23,26,28H,7-9,14-22H2,1-6H3,(H,35,40)(H,38,39)/t26?,28-,34?/m1/s1.
What are the key properties of 3-[[4-[(1R)-1-[8-tert-butyl-2-(cyclobutylmethyl)-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-(cyclobutylmethyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid has a molecular weight of 565.80 g/mol, XLogP of 7.16, 10 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-(cyclobutylmethyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 71202204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).