tert-butyl N-[[3-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]phenyl]methyl]-N-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate

C34H42N4O5 — CID 59843269

IUPACtert-butyl N-[[3-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]phenyl]methyl]-N-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
SMILESCOc1ccccc1-c1nc2c(-c3cccc(CN(CCN(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)cccc2[nH]1
InChIInChI=1S/C34H42N4O5/c1-33(2,3)42-31(39)37(7)19-20-38(32(40)43-34(4,5)6)22-23-13-11-14-24(21-23)25-16-12-17-27-29(25)36-30(35-27)26-15-9-10-18-28(26)41-8/h9-18,21H,19-20,22H2,1-8H3,(H,35,36)
InChIKeyXNEGMCZLPZJKSX-UHFFFAOYSA-N
MW586.73 g/mol
LogP7.51
Rot. Bonds8

About tert-butyl N-[[3-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]phenyl]methyl]-N-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate

tert-butyl N-[[3-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]phenyl]methyl]-N-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate (PubChem CID 59843269) has the molecular formula C34H42N4O5 and a molecular weight of 586.73 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]phenyl]methyl]-N-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]phenyl]methyl]-N-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
PubChem CID59843269
Molecular FormulaC34H42N4O5
Molecular Weight586.73 g/mol
Exact Mass586.32
IUPAC Nametert-butyl N-[[3-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]phenyl]methyl]-N-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
SMILESCOc1ccccc1-c1nc2c(-c3cccc(CN(CCN(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)cccc2[nH]1
InChIInChI=1S/C34H42N4O5/c1-33(2,3)42-31(39)37(7)19-20-38(32(40)43-34(4,5)6)22-23-13-11-14-24(21-23)25-16-12-17-27-29(25)36-30(35-27)26-15-9-10-18-28(26)41-8/h9-18,21H,19-20,22H2,1-8H3,(H,35,36)
InChIKeyXNEGMCZLPZJKSX-UHFFFAOYSA-N
XLogP7.51
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[3-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]phenyl]methyl]-N-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[4-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]piperidin-1-yl]ethyl]-N-methylcarbamate
CID 69300917
2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 170083563
tert-butyl N-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]ethyl]-N-methylcarbamate
CID 54238697
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid
CID 91225999
tert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate
CID 91244259
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
2-(3-methoxyphenyl)-4-phenyl-1H-benzimidazole
CID 67700027
tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate
CID 129253519
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid
CID 82039455

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]phenyl]methyl]-N-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]phenyl]methyl]-N-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate (CID 59843269) is tert-butyl N-[[3-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]phenyl]methyl]-N-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]phenyl]methyl]-N-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]phenyl]methyl]-N-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate is COc1ccccc1-c1nc2c(-c3cccc(CN(CCN(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)cccc2[nH]1.
What is the InChIKey of tert-butyl N-[[3-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]phenyl]methyl]-N-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate?
The InChIKey is XNEGMCZLPZJKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O5/c1-33(2,3)42-31(39)37(7)19-20-38(32(40)43-34(4,5)6)22-23-13-11-14-24(21-23)25-16-12-17-27-29(25)36-30(35-27)26-15-9-10-18-28(26)41-8/h9-18,21H,19-20,22H2,1-8H3,(H,35,36).
What are the key properties of tert-butyl N-[[3-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]phenyl]methyl]-N-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate?
tert-butyl N-[[3-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]phenyl]methyl]-N-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate has a molecular weight of 586.73 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]phenyl]methyl]-N-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 59843269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).