N-[(2R)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide

C20H29N7O3 — CID 143642110

IUPACN-[(2R)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide
SMILESCC(C)(O)CCn1c(=O)n(C(=O)N[C@H](Cc2nn[nH]n2)C(C)(C)C)c2ccccc21
InChIInChI=1S/C20H29N7O3/c1-19(2,3)15(12-16-22-24-25-23-16)21-17(28)27-14-9-7-6-8-13(14)26(18(27)29)11-10-20(4,5)30/h6-9,15,30H,10-12H2,1-5H3,(H,21,28)(H,22,23,24,25)/t15-/m1/s1
InChIKeyHJPSVQWZIUBTFY-OAHLLOKOSA-N
MW415.50 g/mol
LogP1.69
Rot. Bonds6

About N-[(2R)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide

N-[(2R)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide (PubChem CID 143642110) has the molecular formula C20H29N7O3 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[(2R)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide
PubChem CID143642110
Molecular FormulaC20H29N7O3
Molecular Weight415.50 g/mol
Exact Mass415.23
IUPAC NameN-[(2R)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide
SMILESCC(C)(O)CCn1c(=O)n(C(=O)N[C@H](Cc2nn[nH]n2)C(C)(C)C)c2ccccc21
InChIInChI=1S/C20H29N7O3/c1-19(2,3)15(12-16-22-24-25-23-16)21-17(28)27-14-9-7-6-8-13(14)26(18(27)29)11-10-20(4,5)30/h6-9,15,30H,10-12H2,1-5H3,(H,21,28)(H,22,23,24,25)/t15-/m1/s1
InChIKeyHJPSVQWZIUBTFY-OAHLLOKOSA-N
XLogP1.69
TPSA130.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-oxo-3-propan-2-yl-N-[[1-[[1-(2H-tetrazol-5-yl)cyclopentyl]methyl]piperidin-4-yl]methyl]benzimidazole-1-carboxamide
CID 53356965
N-[[1-[2-methyl-2-(2H-tetrazol-5-yl)propyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
CID 53356978
N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboxamide
CID 57463451
N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-hydroxybutyl)-2-oxobenzimidazole-1-carboxamide
CID 57463452
N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide
CID 57780504
3-(2-amino-2-methylpropyl)-N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-4-methyl-2-oxobenzimidazole-1-carboxamide
CID 57780525
N-[(2R)-3,3-dimethyl-1-(2-methyltetrazol-5-yl)butan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide
CID 57780540
3-(3-amino-3-methylbutyl)-N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-4-methyl-2-oxobenzimidazole-1-carboxamide
CID 57780545
N-[(1S)-2,2-dimethyl-1-(1-methyltetrazol-5-yl)propyl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide
CID 57780560
2-oxo-3-propan-2-yl-N-[[1-[[1-(2H-tetrazol-5-yl)cyclohexyl]methyl]piperidin-4-yl]methyl]benzimidazole-1-carboxamide
CID 57848936
N-[(1S)-2,2-dimethyl-1-(2-methylthiatriazol-2-ium-5-yl)propyl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide
CID 57989543
[(1S)-2-(2,3-dihydrobenzimidazol-1-yl)-1-(2H-tetrazol-5-yl)ethyl]carbamic acid
CID 67833476

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-[(2R)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide (CID 143642110) is N-[(2R)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-[(2R)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-[(2R)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide is CC(C)(O)CCn1c(=O)n(C(=O)N[C@H](Cc2nn[nH]n2)C(C)(C)C)c2ccccc21.
What is the InChIKey of N-[(2R)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide?
The InChIKey is HJPSVQWZIUBTFY-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29N7O3/c1-19(2,3)15(12-16-22-24-25-23-16)21-17(28)27-14-9-7-6-8-13(14)26(18(27)29)11-10-20(4,5)30/h6-9,15,30H,10-12H2,1-5H3,(H,21,28)(H,22,23,24,25)/t15-/m1/s1.
What are the key properties of N-[(2R)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide?
N-[(2R)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 143642110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).