4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C34H44ClN7O2 — CID 58353046

IUPAC4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cccc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C34H44ClN7O2/c1-32(2,3)17-16-27(22-10-12-23(13-11-22)30(43)36-21-28-38-40-41-39-28)42-31(44)29(24-8-7-9-26(35)20-24)37-34(42)18-14-25(15-19-34)33(4,5)6/h7-13,20,25,27H,14-19,21H2,1-6H3,(H,36,43)(H,38,39,40,41)/t25?,27-,34?/m1/s1
InChIKeyJNOOMJGFUMIRDK-YUDZBJCPSA-N
MW618.23 g/mol
LogP6.91
Rot. Bonds8

About 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 58353046) has the molecular formula C34H44ClN7O2 and a molecular weight of 618.23 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID58353046
Molecular FormulaC34H44ClN7O2
Molecular Weight618.23 g/mol
Exact Mass617.32
IUPAC Name4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cccc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C34H44ClN7O2/c1-32(2,3)17-16-27(22-10-12-23(13-11-22)30(43)36-21-28-38-40-41-39-28)42-31(44)29(24-8-7-9-26(35)20-24)37-34(42)18-14-25(15-19-34)33(4,5)6/h7-13,20,25,27H,14-19,21H2,1-6H3,(H,36,43)(H,38,39,40,41)/t25?,27-,34?/m1/s1
InChIKeyJNOOMJGFUMIRDK-YUDZBJCPSA-N
XLogP6.91
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.23
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 58353046) is 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cccc(Cl)c2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is JNOOMJGFUMIRDK-YUDZBJCPSA-N. The full InChI is InChI=1S/C34H44ClN7O2/c1-32(2,3)17-16-27(22-10-12-23(13-11-22)30(43)36-21-28-38-40-41-39-28)42-31(44)29(24-8-7-9-26(35)20-24)37-34(42)18-14-25(15-19-34)33(4,5)6/h7-13,20,25,27H,14-19,21H2,1-6H3,(H,36,43)(H,38,39,40,41)/t25?,27-,34?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 618.23 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 58353046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).