4-[(1R)-4,4-dimethyl-1-[8-(1-methylcyclopropyl)-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C40H55N7O3 — CID 53469055

IUPAC4-[(1R)-4,4-dimethyl-1-[8-(1-methylcyclopropyl)-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC(C)CCCOc1cccc(C2=NC3(CCC(C4(C)CC4)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCc4nn[nH]n4)cc3)C2=O)c1
InChIInChI=1S/C40H55N7O3/c1-27(2)9-8-24-50-32-11-7-10-30(25-32)35-37(49)47(40(42-35)20-16-31(17-21-40)39(6)22-23-39)33(18-19-38(3,4)5)28-12-14-29(15-13-28)36(48)41-26-34-43-45-46-44-34/h7,10-15,25,27,31,33H,8-9,16-24,26H2,1-6H3,(H,41,48)(H,43,44,45,46)/t31?,33-,40?/m1/s1
InChIKeyHIZMAVQFVGCUDV-CKMKGXJNSA-N
MW681.93 g/mol
LogP7.83
Rot. Bonds14

About 4-[(1R)-4,4-dimethyl-1-[8-(1-methylcyclopropyl)-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[(1R)-4,4-dimethyl-1-[8-(1-methylcyclopropyl)-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 53469055) has the molecular formula C40H55N7O3 and a molecular weight of 681.93 g/mol. Its IUPAC name is 4-[(1R)-4,4-dimethyl-1-[8-(1-methylcyclopropyl)-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(1R)-4,4-dimethyl-1-[8-(1-methylcyclopropyl)-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID53469055
Molecular FormulaC40H55N7O3
Molecular Weight681.93 g/mol
Exact Mass681.44
IUPAC Name4-[(1R)-4,4-dimethyl-1-[8-(1-methylcyclopropyl)-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC(C)CCCOc1cccc(C2=NC3(CCC(C4(C)CC4)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCc4nn[nH]n4)cc3)C2=O)c1
InChIInChI=1S/C40H55N7O3/c1-27(2)9-8-24-50-32-11-7-10-30(25-32)35-37(49)47(40(42-35)20-16-31(17-21-40)39(6)22-23-39)33(18-19-38(3,4)5)28-12-14-29(15-13-28)36(48)41-26-34-43-45-46-44-34/h7,10-15,25,27,31,33H,8-9,16-24,26H2,1-6H3,(H,41,48)(H,43,44,45,46)/t31?,33-,40?/m1/s1
InChIKeyHIZMAVQFVGCUDV-CKMKGXJNSA-N
XLogP7.83
TPSA125.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.93
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(1R)-4,4-dimethyl-1-[8-(1-methylcyclopropyl)-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-4,4-dimethyl-1-[8-(1-methylcyclopropyl)-2-[3-(4-methylpentoxy)phenyl]-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)-4,4-dimethyl-1-[8-(1-methylcyclopropyl)-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 53469055) is 4-[(1R)-4,4-dimethyl-1-[8-(1-methylcyclopropyl)-2-[3-(4-methylpentoxy)phenyl]-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)-4,4-dimethyl-1-[8-(1-methylcyclopropyl)-2-[3-(4-methylpentoxy)phenyl]-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)-4,4-dimethyl-1-[8-(1-methylcyclopropyl)-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CC(C)CCCOc1cccc(C2=NC3(CCC(C4(C)CC4)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCc4nn[nH]n4)cc3)C2=O)c1.
What is the InChIKey of 4-[(1R)-4,4-dimethyl-1-[8-(1-methylcyclopropyl)-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is HIZMAVQFVGCUDV-CKMKGXJNSA-N. The full InChI is InChI=1S/C40H55N7O3/c1-27(2)9-8-24-50-32-11-7-10-30(25-32)35-37(49)47(40(42-35)20-16-31(17-21-40)39(6)22-23-39)33(18-19-38(3,4)5)28-12-14-29(15-13-28)36(48)41-26-34-43-45-46-44-34/h7,10-15,25,27,31,33H,8-9,16-24,26H2,1-6H3,(H,41,48)(H,43,44,45,46)/t31?,33-,40?/m1/s1.
What are the key properties of 4-[(1R)-4,4-dimethyl-1-[8-(1-methylcyclopropyl)-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-[(1R)-4,4-dimethyl-1-[8-(1-methylcyclopropyl)-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 681.93 g/mol, XLogP of 7.83, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-4,4-dimethyl-1-[8-(1-methylcyclopropyl)-2-[3-(4-methylpentoxy)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 53469055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).