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

C32H39Cl2N7O2 — CID 58353858

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

4-[(1R)-1-[8-tert-butyl-2-(3,4-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 58353858) has the molecular formula C32H39Cl2N7O2 and a molecular weight of 624.62 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(3,4-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[8-tert-butyl-2-(3,4-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 58353858
• Molecular Formula: C32H39Cl2N7O2
• Molecular Weight: 624.62 g/mol
• Exact Mass: 623.25
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-2-(3,4-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• SMILES: CCCC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(Cl)c(Cl)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C32H39Cl2N7O2/c1-5-6-7-26(20-8-10-21(11-9-20)29(42)35-19-27-37-39-40-38-27)41-30(43)28(22-12-13-24(33)25(34)18-22)36-32(41)16-14-23(15-17-32)31(2,3)4/h8-13,18,23,26H,5-7,14-17,19H2,1-4H3,(H,35,42)(H,37,38,39,40)/t23?,26-,32?/m1/s1
• InChIKey: QMCVMVBBALXMAS-LOBGPBDSSA-N
• XLogP: 6.93
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.62
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3,4-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 58353858) is 4-[(1R)-1-[8-tert-butyl-2-(3,4-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

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

The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(3,4-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CCCC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(Cl)c(Cl)c2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is QMCVMVBBALXMAS-LOBGPBDSSA-N. The full InChI is InChI=1S/C32H39Cl2N7O2/c1-5-6-7-26(20-8-10-21(11-9-20)29(42)35-19-27-37-39-40-38-27)41-30(43)28(22-12-13-24(33)25(34)18-22)36-32(41)16-14-23(15-17-32)31(2,3)4/h8-13,18,23,26H,5-7,14-17,19H2,1-4H3,(H,35,42)(H,37,38,39,40)/t23?,26-,32?/m1/s1.

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

4-[(1R)-1-[8-tert-butyl-2-(3,4-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 624.62 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-2-(3,4-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 58353858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).