4-[(1R)-1-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C35H53N9O2 — CID 71202139

IUPAC4-[(1R)-1-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-8-tert-butyl-3-oxo-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(N2CCN3CCC[C@H]3C2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C35H53N9O2/c1-33(2,3)16-15-28(24-9-11-25(12-10-24)31(45)36-22-29-38-40-41-39-29)44-32(46)30(43-21-20-42-19-7-8-27(42)23-43)37-35(44)17-13-26(14-18-35)34(4,5)6/h9-12,26-28H,7-8,13-23H2,1-6H3,(H,36,45)(H,38,39,40,41)/t26?,27-,28+,35?/m0/s1
InChIKeyBMVNCHUNWOQGLU-AEWMRUNJSA-N
MW631.87 g/mol
LogP4.95
Rot. Bonds7

About 4-[(1R)-1-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[(1R)-1-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 71202139) has the molecular formula C35H53N9O2 and a molecular weight of 631.87 g/mol. Its IUPAC name is 4-[(1R)-1-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-8-tert-butyl-3-oxo-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-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID71202139
Molecular FormulaC35H53N9O2
Molecular Weight631.87 g/mol
Exact Mass631.43
IUPAC Name4-[(1R)-1-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-8-tert-butyl-3-oxo-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(N2CCN3CCC[C@H]3C2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C35H53N9O2/c1-33(2,3)16-15-28(24-9-11-25(12-10-24)31(45)36-22-29-38-40-41-39-29)44-32(46)30(43-21-20-42-19-7-8-27(42)23-43)37-35(44)17-13-26(14-18-35)34(4,5)6/h9-12,26-28H,7-8,13-23H2,1-6H3,(H,36,45)(H,38,39,40,41)/t26?,27-,28+,35?/m0/s1
InChIKeyBMVNCHUNWOQGLU-AEWMRUNJSA-N
XLogP4.95
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.87
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(1R)-1-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-8-tert-butyl-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-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 71202139) is 4-[(1R)-1-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-8-tert-butyl-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-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-8-tert-butyl-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-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-8-tert-butyl-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(N2CCN3CCC[C@H]3C2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is BMVNCHUNWOQGLU-AEWMRUNJSA-N. The full InChI is InChI=1S/C35H53N9O2/c1-33(2,3)16-15-28(24-9-11-25(12-10-24)31(45)36-22-29-38-40-41-39-29)44-32(46)30(43-21-20-42-19-7-8-27(42)23-43)37-35(44)17-13-26(14-18-35)34(4,5)6/h9-12,26-28H,7-8,13-23H2,1-6H3,(H,36,45)(H,38,39,40,41)/t26?,27-,28+,35?/m0/s1.
What are the key properties of 4-[(1R)-1-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-[(1R)-1-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-8-tert-butyl-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 631.87 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-8-tert-butyl-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 71202139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).