2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide

C25H29N7OS — CID 87219089

IUPAC2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide
SMILESCCCCc1ncc(C(=O)N[C@@H](CS)Cc2ccccc2)n1Cc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C25H29N7OS/c1-2-3-9-23-26-15-22(25(33)27-21(17-34)14-18-7-5-4-6-8-18)32(23)16-19-10-12-20(13-11-19)24-28-30-31-29-24/h4-8,10-13,15,21,34H,2-3,9,14,16-17H2,1H3,(H,27,33)(H,28,29,30,31)/t21-/m1/s1
InChIKeyNWHROIGSONCHIB-OAQYLSRUSA-N
MW475.62 g/mol
LogP3.72
Rot. Bonds11

About 2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide

2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide (PubChem CID 87219089) has the molecular formula C25H29N7OS and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide
PubChem CID87219089
Molecular FormulaC25H29N7OS
Molecular Weight475.62 g/mol
Exact Mass475.22
IUPAC Name2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide
SMILESCCCCc1ncc(C(=O)N[C@@H](CS)Cc2ccccc2)n1Cc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C25H29N7OS/c1-2-3-9-23-26-15-22(25(33)27-21(17-34)14-18-7-5-4-6-8-18)32(23)16-19-10-12-20(13-11-19)24-28-30-31-29-24/h4-8,10-13,15,21,34H,2-3,9,14,16-17H2,1H3,(H,27,33)(H,28,29,30,31)/t21-/m1/s1
InChIKeyNWHROIGSONCHIB-OAQYLSRUSA-N
XLogP3.72
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-butyl-N-(4-methyl-1-sulfanylpentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide
CID 71465472
(3R)-3-[[2-butyl-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid
CID 67390180
(2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-4-[[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanoic acid
CID 87218551
2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-[2-(trifluoromethyl)phenyl]butan-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide
CID 87219071
1,1,1-trifluoropropan-2-yl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate
CID 87218688
3-[[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid
CID 67390838
4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzenesulfonic acid
CID 87219088
1-[2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]butan-1-one
CID 160767876
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10834137
2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]imidazole-4-carboxamide
CID 138743932
N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide
CID 90909279
3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide
CID 87218862

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide?
The IUPAC name of 2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide (CID 87219089) is 2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide.
What is the SMILES notation for 2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide?
The canonical SMILES for 2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide is CCCCc1ncc(C(=O)N[C@@H](CS)Cc2ccccc2)n1Cc1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide?
The InChIKey is NWHROIGSONCHIB-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N7OS/c1-2-3-9-23-26-15-22(25(33)27-21(17-34)14-18-7-5-4-6-8-18)32(23)16-19-10-12-20(13-11-19)24-28-30-31-29-24/h4-8,10-13,15,21,34H,2-3,9,14,16-17H2,1H3,(H,27,33)(H,28,29,30,31)/t21-/m1/s1.
What are the key properties of 2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide?
2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide has a molecular weight of 475.62 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 87219089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).