tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoate

C49H48N8O5 — CID 6483246

IUPACtert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)c1ccc(-c2cccc(O)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C49H48N8O5/c1-49(2,3)62-48(60)43(28-36-25-32-10-7-8-15-41(32)50-36)52-47(59)34-18-22-40(31-11-9-14-38(58)26-31)35(24-34)29-61-39-20-16-30(17-21-39)46-51-42-27-33(45-53-55-56-54-45)19-23-44(42)57(46)37-12-5-4-6-13-37/h7-11,14-27,37,43,50,58H,4-6,12-13,28-29H2,1-3H3,(H,52,59)(H,53,54,55,56)
InChIKeyJYRLONCQFDENQV-UHFFFAOYSA-N
MW828.97 g/mol
LogP9.50
Rot. Bonds12

About tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoate

tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoate (PubChem CID 6483246) has the molecular formula C49H48N8O5 and a molecular weight of 828.97 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoate
PubChem CID6483246
Molecular FormulaC49H48N8O5
Molecular Weight828.97 g/mol
Exact Mass828.37
IUPAC Nametert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)c1ccc(-c2cccc(O)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C49H48N8O5/c1-49(2,3)62-48(60)43(28-36-25-32-10-7-8-15-41(32)50-36)52-47(59)34-18-22-40(31-11-9-14-38(58)26-31)35(24-34)29-61-39-20-16-30(17-21-39)46-51-42-27-33(45-53-55-56-54-45)19-23-44(42)57(46)37-12-5-4-6-13-37/h7-11,14-27,37,43,50,58H,4-6,12-13,28-29H2,1-3H3,(H,52,59)(H,53,54,55,56)
InChIKeyJYRLONCQFDENQV-UHFFFAOYSA-N
XLogP9.50
TPSA172.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.97
LogP ≤ 59.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 491127
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491128
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 491142
(2R)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491135
(2S)-2-[[1-cyclohexyl-2-(2-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491162
N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 46910495
(2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxo-ethoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carbonyl]amino]-3-[5-(carboxymethyloxy)-1H-indol-3-yl]propanoic acid
CID 10213156
N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 127029204
Exp 063
CID 3037493
Tryptophan, N-[[1-cyclohexyl-2-(3-furanyl)-1H-benzimidazol-5-yl]carbonyl]-5-hydroxy-
CID 491126
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-2-yl)propanoic acid
CID 16074103
3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-fluorophenyl)benzoic acid
CID 6483198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoate?
The IUPAC name of tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoate (CID 6483246) is tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoate.
What is the SMILES notation for tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoate?
The canonical SMILES for tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoate is CC(C)(C)OC(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)c1ccc(-c2cccc(O)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoate?
The InChIKey is JYRLONCQFDENQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N8O5/c1-49(2,3)62-48(60)43(28-36-25-32-10-7-8-15-41(32)50-36)52-47(59)34-18-22-40(31-11-9-14-38(58)26-31)35(24-34)29-61-39-20-16-30(17-21-39)46-51-42-27-33(45-53-55-56-54-45)19-23-44(42)57(46)37-12-5-4-6-13-37/h7-11,14-27,37,43,50,58H,4-6,12-13,28-29H2,1-3H3,(H,52,59)(H,53,54,55,56).
What are the key properties of tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoate?
tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoate has a molecular weight of 828.97 g/mol, XLogP of 9.50, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoate is sourced from PubChem (CID 6483246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).