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

C36H47N7O2 — CID 123412658

IUPAC4-[(1R)-1-[8-tert-butyl-3-oxo-2-(2-phenylethenyl)-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(C=Cc2ccccc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C36H47N7O2/c1-34(2,3)21-20-30(26-13-15-27(16-14-26)32(44)37-24-31-39-41-42-40-31)43-33(45)29(17-12-25-10-8-7-9-11-25)38-36(43)22-18-28(19-23-36)35(4,5)6/h7-17,28,30H,18-24H2,1-6H3,(H,37,44)(H,39,40,41,42)/t28?,30-,36?/m1/s1
InChIKeyUSCSSDZQDIMIRG-WQKNPXCJSA-N
MW609.82 g/mol
LogP6.93
Rot. Bonds9

About 4-[(1R)-1-[8-tert-butyl-3-oxo-2-(2-phenylethenyl)-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-3-oxo-2-(2-phenylethenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 123412658) has the molecular formula C36H47N7O2 and a molecular weight of 609.82 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-(2-phenylethenyl)-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-3-oxo-2-(2-phenylethenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID123412658
Molecular FormulaC36H47N7O2
Molecular Weight609.82 g/mol
Exact Mass609.38
IUPAC Name4-[(1R)-1-[8-tert-butyl-3-oxo-2-(2-phenylethenyl)-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(C=Cc2ccccc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C36H47N7O2/c1-34(2,3)21-20-30(26-13-15-27(16-14-26)32(44)37-24-31-39-41-42-40-31)43-33(45)29(17-12-25-10-8-7-9-11-25)38-36(43)22-18-28(19-23-36)35(4,5)6/h7-17,28,30H,18-24H2,1-6H3,(H,37,44)(H,39,40,41,42)/t28?,30-,36?/m1/s1
InChIKeyUSCSSDZQDIMIRG-WQKNPXCJSA-N
XLogP6.93
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.82
LogP ≤ 56.93
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-3-oxo-2-(2-phenylethenyl)-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-3-oxo-2-(2-phenylethenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 123412658) is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-(2-phenylethenyl)-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-3-oxo-2-(2-phenylethenyl)-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-3-oxo-2-(2-phenylethenyl)-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(C=Cc2ccccc2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-(2-phenylethenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is USCSSDZQDIMIRG-WQKNPXCJSA-N. The full InChI is InChI=1S/C36H47N7O2/c1-34(2,3)21-20-30(26-13-15-27(16-14-26)32(44)37-24-31-39-41-42-40-31)43-33(45)29(17-12-25-10-8-7-9-11-25)38-36(43)22-18-28(19-23-36)35(4,5)6/h7-17,28,30H,18-24H2,1-6H3,(H,37,44)(H,39,40,41,42)/t28?,30-,36?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-(2-phenylethenyl)-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-3-oxo-2-(2-phenylethenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 609.82 g/mol, XLogP of 6.93, 9 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-3-oxo-2-(2-phenylethenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 123412658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).