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

C37H49N7O2 — CID 58353128

About 4-[(1R)-1-[8-tert-butyl-2-(4-cyclopropylphenyl)-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-(4-cyclopropylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 58353128) has the molecular formula C37H49N7O2 and a molecular weight of 623.85 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(4-cyclopropylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[8-tert-butyl-2-(4-cyclopropylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 58353128
• Molecular Formula: C37H49N7O2
• Molecular Weight: 623.85 g/mol
• Exact Mass: 623.39
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-2-(4-cyclopropylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• SMILES: CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(C3CC3)cc2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C37H49N7O2/c1-35(2,3)20-19-30(26-11-15-28(16-12-26)33(45)38-23-31-40-42-43-41-31)44-34(46)32(27-13-9-25(10-14-27)24-7-8-24)39-37(44)21-17-29(18-22-37)36(4,5)6/h9-16,24,29-30H,7-8,17-23H2,1-6H3,(H,38,45)(H,40,41,42,43)/t29?,30-,37?/m1/s1
• InChIKey: MQGJLHPTXSSWGP-KQFLWKFFSA-N
• XLogP: 7.14
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.85
LogP ≤ 5	7.14
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-(4-cyclopropylphenyl)-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-(4-cyclopropylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 58353128) is 4-[(1R)-1-[8-tert-butyl-2-(4-cyclopropylphenyl)-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-(4-cyclopropylphenyl)-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-(4-cyclopropylphenyl)-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(c2ccc(C3CC3)cc2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is MQGJLHPTXSSWGP-KQFLWKFFSA-N. The full InChI is InChI=1S/C37H49N7O2/c1-35(2,3)20-19-30(26-11-15-28(16-12-26)33(45)38-23-31-40-42-43-41-31)44-34(46)32(27-13-9-25(10-14-27)24-7-8-24)39-37(44)21-17-29(18-22-37)36(4,5)6/h9-16,24,29-30H,7-8,17-23H2,1-6H3,(H,38,45)(H,40,41,42,43)/t29?,30-,37?/m1/s1.

What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-(4-cyclopropylphenyl)-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-(4-cyclopropylphenyl)-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 623.85 g/mol, XLogP of 7.14, 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-(4-cyclopropylphenyl)-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 58353128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).