4-[(1R)-1-(8-tert-butyl-2-cyclohexylimino-3-oxo-1,4-diazaspiro[4.5]decan-4-yl)-4,4-dimethylpentyl]benzoic acid

C32H49N3O3 — CID 136608054

IUPAC4-[(1R)-1-(8-tert-butyl-2-cyclohexylimino-3-oxo-1,4-diazaspiro[4.5]decan-4-yl)-4,4-dimethylpentyl]benzoic acid
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)/C(=N/C2CCCCC2)NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C32H49N3O3/c1-30(2,3)19-18-26(22-12-14-23(15-13-22)29(37)38)35-28(36)27(33-25-10-8-7-9-11-25)34-32(35)20-16-24(17-21-32)31(4,5)6/h12-15,24-26H,7-11,16-21H2,1-6H3,(H,33,34)(H,37,38)/t24?,26-,32?/m1/s1
InChIKeyKAIKEFLKIGPIQU-DWFCJCDYSA-N
MW523.76 g/mol
LogP7.35
Rot. Bonds6

About 4-[(1R)-1-(8-tert-butyl-2-cyclohexylimino-3-oxo-1,4-diazaspiro[4.5]decan-4-yl)-4,4-dimethylpentyl]benzoic acid

4-[(1R)-1-(8-tert-butyl-2-cyclohexylimino-3-oxo-1,4-diazaspiro[4.5]decan-4-yl)-4,4-dimethylpentyl]benzoic acid (PubChem CID 136608054) has the molecular formula C32H49N3O3 and a molecular weight of 523.76 g/mol. Its IUPAC name is 4-[(1R)-1-(8-tert-butyl-2-cyclohexylimino-3-oxo-1,4-diazaspiro[4.5]decan-4-yl)-4,4-dimethylpentyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-(8-tert-butyl-2-cyclohexylimino-3-oxo-1,4-diazaspiro[4.5]decan-4-yl)-4,4-dimethylpentyl]benzoic acid
PubChem CID136608054
Molecular FormulaC32H49N3O3
Molecular Weight523.76 g/mol
Exact Mass523.38
IUPAC Name4-[(1R)-1-(8-tert-butyl-2-cyclohexylimino-3-oxo-1,4-diazaspiro[4.5]decan-4-yl)-4,4-dimethylpentyl]benzoic acid
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)/C(=N/C2CCCCC2)NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C32H49N3O3/c1-30(2,3)19-18-26(22-12-14-23(15-13-22)29(37)38)35-28(36)27(33-25-10-8-7-9-11-25)34-32(35)20-16-24(17-21-32)31(4,5)6/h12-15,24-26H,7-11,16-21H2,1-6H3,(H,33,34)(H,37,38)/t24?,26-,32?/m1/s1
InChIKeyKAIKEFLKIGPIQU-DWFCJCDYSA-N
XLogP7.35
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.76
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(8-tert-butyl-2-cyclohexylimino-3-oxo-1,4-diazaspiro[4.5]decan-4-yl)-4,4-dimethylpentyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-(8-tert-butyl-2-cyclohexylimino-3-oxo-1,4-diazaspiro[4.5]decan-4-yl)-4,4-dimethylpentyl]benzoic acid (CID 136608054) is 4-[(1R)-1-(8-tert-butyl-2-cyclohexylimino-3-oxo-1,4-diazaspiro[4.5]decan-4-yl)-4,4-dimethylpentyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-(8-tert-butyl-2-cyclohexylimino-3-oxo-1,4-diazaspiro[4.5]decan-4-yl)-4,4-dimethylpentyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-(8-tert-butyl-2-cyclohexylimino-3-oxo-1,4-diazaspiro[4.5]decan-4-yl)-4,4-dimethylpentyl]benzoic acid is CC(C)(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)/C(=N/C2CCCCC2)NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-(8-tert-butyl-2-cyclohexylimino-3-oxo-1,4-diazaspiro[4.5]decan-4-yl)-4,4-dimethylpentyl]benzoic acid?
The InChIKey is KAIKEFLKIGPIQU-DWFCJCDYSA-N. The full InChI is InChI=1S/C32H49N3O3/c1-30(2,3)19-18-26(22-12-14-23(15-13-22)29(37)38)35-28(36)27(33-25-10-8-7-9-11-25)34-32(35)20-16-24(17-21-32)31(4,5)6/h12-15,24-26H,7-11,16-21H2,1-6H3,(H,33,34)(H,37,38)/t24?,26-,32?/m1/s1.
What are the key properties of 4-[(1R)-1-(8-tert-butyl-2-cyclohexylimino-3-oxo-1,4-diazaspiro[4.5]decan-4-yl)-4,4-dimethylpentyl]benzoic acid?
4-[(1R)-1-(8-tert-butyl-2-cyclohexylimino-3-oxo-1,4-diazaspiro[4.5]decan-4-yl)-4,4-dimethylpentyl]benzoic acid has a molecular weight of 523.76 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(8-tert-butyl-2-cyclohexylimino-3-oxo-1,4-diazaspiro[4.5]decan-4-yl)-4,4-dimethylpentyl]benzoic acid is sourced from PubChem (CID 136608054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).