tert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate

C36H46N6O6 — CID 18355355

IUPACtert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCCN)ccc1NC(=O)c1cccc2[nH]c(CNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C36H46N6O6/c1-23-14-17-28(30(20-23)47-19-10-8-7-9-18-37)42(5)34(44)24-15-16-26(29(21-24)46-6)40-33(43)25-12-11-13-27-32(25)41-31(39-27)22-38-35(45)48-36(2,3)4/h11-17,20-21H,7-10,18-19,22,37H2,1-6H3,(H,38,45)(H,39,41)(H,40,43)
InChIKeyZOZVSEQUITUYCC-UHFFFAOYSA-N
MW658.80 g/mol
LogP6.33
Rot. Bonds14

About tert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate

tert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate (PubChem CID 18355355) has the molecular formula C36H46N6O6 and a molecular weight of 658.80 g/mol. Its IUPAC name is tert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate
PubChem CID18355355
Molecular FormulaC36H46N6O6
Molecular Weight658.80 g/mol
Exact Mass658.35
IUPAC Nametert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCCN)ccc1NC(=O)c1cccc2[nH]c(CNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C36H46N6O6/c1-23-14-17-28(30(20-23)47-19-10-8-7-9-18-37)42(5)34(44)24-15-16-26(29(21-24)46-6)40-33(43)25-12-11-13-27-32(25)41-31(39-27)22-38-35(45)48-36(2,3)4/h11-17,20-21H,7-10,18-19,22,37H2,1-6H3,(H,38,45)(H,39,41)(H,40,43)
InChIKeyZOZVSEQUITUYCC-UHFFFAOYSA-N
XLogP6.33
TPSA160.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 18355285
N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide
CID 18354797
2-(aminomethyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide
CID 18355112
tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791391
2-[(dimethylamino)methyl]-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;trihydrochloride
CID 18354817
tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791479
N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide
CID 18354873
N-[4-[acetamido-[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]carbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide
CID 18355011
N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(nitrosomethyl)-1H-benzimidazole-4-carboxamide
CID 54124779
2-(3-hydroxypropyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride
CID 18355090
N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
CID 18354957
tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791287

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate (CID 18355355) is tert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCCN)ccc1NC(=O)c1cccc2[nH]c(CNC(=O)OC(C)(C)C)nc12.
What is the InChIKey of tert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate?
The InChIKey is ZOZVSEQUITUYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O6/c1-23-14-17-28(30(20-23)47-19-10-8-7-9-18-37)42(5)34(44)24-15-16-26(29(21-24)46-6)40-33(43)25-12-11-13-27-32(25)41-31(39-27)22-38-35(45)48-36(2,3)4/h11-17,20-21H,7-10,18-19,22,37H2,1-6H3,(H,38,45)(H,39,41)(H,40,43).
What are the key properties of tert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate?
tert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate has a molecular weight of 658.80 g/mol, XLogP of 6.33, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate is sourced from PubChem (CID 18355355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).