4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-6-methylheptyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

About 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-6-methylheptyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-6-methylheptyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 58352880) has the molecular formula C35H45Cl2N7O2 and a molecular weight of 666.70 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-6-methylheptyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name	4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-6-methylheptyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID	58352880
Molecular Formula	C35H45Cl2N7O2
Molecular Weight	666.70 g/mol
Exact Mass	665.30
IUPAC Name	4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-6-methylheptyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILES	CC(C)CCCC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
InChI	InChI=1S/C35H45Cl2N7O2/c1-22(2)8-6-7-9-29(23-10-12-24(13-11-23)32(45)38-21-30-40-42-43-41-30)44-33(46)31(25-18-27(36)20-28(37)19-25)39-35(44)16-14-26(15-17-35)34(3,4)5/h10-13,18-20,22,26,29H,6-9,14-17,21H2,1-5H3,(H,38,45)(H,40,41,42,43)/t26?,29-,35?/m1/s1
InChIKey	JDMASVBGNLRFCK-UYJUQVITSA-N
XLogP	7.96
TPSA	116.23 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.70
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-6-methylheptyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-6-methylheptyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 58352880) is 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-6-methylheptyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-6-methylheptyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-6-methylheptyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CC(C)CCCC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2.

What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-6-methylheptyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The InChIKey is JDMASVBGNLRFCK-UYJUQVITSA-N. The full InChI is InChI=1S/C35H45Cl2N7O2/c1-22(2)8-6-7-9-29(23-10-12-24(13-11-23)32(45)38-21-30-40-42-43-41-30)44-33(46)31(25-18-27(36)20-28(37)19-25)39-35(44)16-14-26(15-17-35)34(3,4)5/h10-13,18-20,22,26,29H,6-9,14-17,21H2,1-5H3,(H,38,45)(H,40,41,42,43)/t26?,29-,35?/m1/s1.

What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-6-methylheptyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-6-methylheptyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 666.70 g/mol, XLogP of 7.96, 11 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-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-6-methylheptyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 58352880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).