N-[(1R)-2-hydroxy-1-phenylethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide

C34H33N7O2 — CID 71623945

IUPACN-[(1R)-2-hydroxy-1-phenylethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(=O)N[C@@H](CO)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H33N7O2/c1-3-9-31-36-32-22(2)18-26(34(43)35-29(21-42)25-10-5-4-6-11-25)19-30(32)41(31)20-23-14-16-24(17-15-23)27-12-7-8-13-28(27)33-37-39-40-38-33/h4-8,10-19,29,42H,3,9,20-21H2,1-2H3,(H,35,43)(H,37,38,39,40)/t29-/m0/s1
InChIKeyVWNGTTNKRUNTFF-LJAQVGFWSA-N
MW571.69 g/mol
LogP5.66
Rot. Bonds10

About N-[(1R)-2-hydroxy-1-phenylethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide

N-[(1R)-2-hydroxy-1-phenylethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 71623945) has the molecular formula C34H33N7O2 and a molecular weight of 571.69 g/mol. Its IUPAC name is N-[(1R)-2-hydroxy-1-phenylethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-hydroxy-1-phenylethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID71623945
Molecular FormulaC34H33N7O2
Molecular Weight571.69 g/mol
Exact Mass571.27
IUPAC NameN-[(1R)-2-hydroxy-1-phenylethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(=O)N[C@@H](CO)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H33N7O2/c1-3-9-31-36-32-22(2)18-26(34(43)35-29(21-42)25-10-5-4-6-11-25)19-30(32)41(31)20-23-14-16-24(17-15-23)27-12-7-8-13-28(27)33-37-39-40-38-33/h4-8,10-19,29,42H,3,9,20-21H2,1-2H3,(H,35,43)(H,37,38,39,40)/t29-/m0/s1
InChIKeyVWNGTTNKRUNTFF-LJAQVGFWSA-N
XLogP5.66
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-hydroxy-1-phenylethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[(1R)-2-hydroxy-1-phenylethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (CID 71623945) is N-[(1R)-2-hydroxy-1-phenylethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(1R)-2-hydroxy-1-phenylethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[(1R)-2-hydroxy-1-phenylethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is CCCc1nc2c(C)cc(C(=O)N[C@@H](CO)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-[(1R)-2-hydroxy-1-phenylethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is VWNGTTNKRUNTFF-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H33N7O2/c1-3-9-31-36-32-22(2)18-26(34(43)35-29(21-42)25-10-5-4-6-11-25)19-30(32)41(31)20-23-14-16-24(17-15-23)27-12-7-8-13-28(27)33-37-39-40-38-33/h4-8,10-19,29,42H,3,9,20-21H2,1-2H3,(H,35,43)(H,37,38,39,40)/t29-/m0/s1.
What are the key properties of N-[(1R)-2-hydroxy-1-phenylethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
N-[(1R)-2-hydroxy-1-phenylethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 571.69 g/mol, XLogP of 5.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-hydroxy-1-phenylethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 71623945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).