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

C34H52N8O3 — CID 53472119

IUPAC4-[(1R)-1-[8-tert-butyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCOC[C@@H]1CCCN1C1=NC2(CCC(C(C)(C)C)CC2)N([C@H](CCC(C)(C)C)c2ccc(C(=O)NCc3nn[nH]n3)cc2)C1=O
InChIInChI=1S/C34H52N8O3/c1-32(2,3)17-16-27(23-10-12-24(13-11-23)30(43)35-21-28-37-39-40-38-28)42-31(44)29(41-20-8-9-26(41)22-45-7)36-34(42)18-14-25(15-19-34)33(4,5)6/h10-13,25-27H,8-9,14-22H2,1-7H3,(H,35,43)(H,37,38,39,40)/t25?,26-,27+,34?/m0/s1
InChIKeyJHSIXJYHBXDQEU-CAKWCSASSA-N
MW620.84 g/mol
LogP5.28
Rot. Bonds9

About 4-[(1R)-1-[8-tert-butyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-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-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 53472119) has the molecular formula C34H52N8O3 and a molecular weight of 620.84 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-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-[8-tert-butyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID53472119
Molecular FormulaC34H52N8O3
Molecular Weight620.84 g/mol
Exact Mass620.42
IUPAC Name4-[(1R)-1-[8-tert-butyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCOC[C@@H]1CCCN1C1=NC2(CCC(C(C)(C)C)CC2)N([C@H](CCC(C)(C)C)c2ccc(C(=O)NCc3nn[nH]n3)cc2)C1=O
InChIInChI=1S/C34H52N8O3/c1-32(2,3)17-16-27(23-10-12-24(13-11-23)30(43)35-21-28-37-39-40-38-28)42-31(44)29(41-20-8-9-26(41)22-45-7)36-34(42)18-14-25(15-19-34)33(4,5)6/h10-13,25-27H,8-9,14-22H2,1-7H3,(H,35,43)(H,37,38,39,40)/t25?,26-,27+,34?/m0/s1
InChIKeyJHSIXJYHBXDQEU-CAKWCSASSA-N
XLogP5.28
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-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-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 53472119) is 4-[(1R)-1-[8-tert-butyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-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-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-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-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is COC[C@@H]1CCCN1C1=NC2(CCC(C(C)(C)C)CC2)N([C@H](CCC(C)(C)C)c2ccc(C(=O)NCc3nn[nH]n3)cc2)C1=O.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is JHSIXJYHBXDQEU-CAKWCSASSA-N. The full InChI is InChI=1S/C34H52N8O3/c1-32(2,3)17-16-27(23-10-12-24(13-11-23)30(43)35-21-28-37-39-40-38-28)42-31(44)29(41-20-8-9-26(41)22-45-7)36-34(42)18-14-25(15-19-34)33(4,5)6/h10-13,25-27H,8-9,14-22H2,1-7H3,(H,35,43)(H,37,38,39,40)/t25?,26-,27+,34?/m0/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-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-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-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 620.84 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[8-tert-butyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-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 53472119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).