benzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid

C44H52N6O6 — CID 67530174

IUPACbenzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid
SMILESCC(C)(C)OC[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(CCc3ccc4nc([C@H](COC(C)(C)C)N(Cc5ccccc5)C(=O)O)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C44H52N6O6/c1-43(2,3)55-27-37(49-41(51)54-26-32-15-11-8-12-16-32)39-45-33-21-19-29(23-35(33)47-39)17-18-30-20-22-34-36(24-30)48-40(46-34)38(28-56-44(4,5)6)50(42(52)53)25-31-13-9-7-10-14-31/h7-16,19-24,37-38H,17-18,25-28H2,1-6H3,(H,45,47)(H,46,48)(H,49,51)(H,52,53)/t37-,38-/m0/s1
InChIKeyFSOCNUWWXNUYGO-UWXQCODUSA-N
MW760.94 g/mol
LogP9.04
Rot. Bonds15

About benzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid

benzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid (PubChem CID 67530174) has the molecular formula C44H52N6O6 and a molecular weight of 760.94 g/mol. Its IUPAC name is benzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid
PubChem CID67530174
Molecular FormulaC44H52N6O6
Molecular Weight760.94 g/mol
Exact Mass760.39
IUPAC Namebenzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid
SMILESCC(C)(C)OC[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(CCc3ccc4nc([C@H](COC(C)(C)C)N(Cc5ccccc5)C(=O)O)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C44H52N6O6/c1-43(2,3)55-27-37(49-41(51)54-26-32-15-11-8-12-16-32)39-45-33-21-19-29(23-35(33)47-39)17-18-30-20-22-34-36(24-30)48-40(46-34)38(28-56-44(4,5)6)50(42(52)53)25-31-13-9-7-10-14-31/h7-16,19-24,37-38H,17-18,25-28H2,1-6H3,(H,45,47)(H,46,48)(H,49,51)(H,52,53)/t37-,38-/m0/s1
InChIKeyFSOCNUWWXNUYGO-UWXQCODUSA-N
XLogP9.04
TPSA154.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.94
LogP ≤ 59.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid with MolForge

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Related Compounds

benzyl-[(1S)-3-(dimethylamino)-1-[6-[2-[2-[(1S)-3-(dimethylamino)-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-3-oxopropyl]carbamic acid
CID 67530347
[(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid
CID 67530809
(4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid
CID 67530904
benzyl N-[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamate
CID 42632051
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
benzyl N-[(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 11153644
tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate
CID 70229286
tert-butyl N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]carbamate
CID 67048287
benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid
CID 143574648
(4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 67105596
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 44817148

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid?
The IUPAC name of benzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid (CID 67530174) is benzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid.
What is the SMILES notation for benzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid?
The canonical SMILES for benzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid is CC(C)(C)OC[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(CCc3ccc4nc([C@H](COC(C)(C)C)N(Cc5ccccc5)C(=O)O)[nH]c4c3)cc2[nH]1.
What is the InChIKey of benzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid?
The InChIKey is FSOCNUWWXNUYGO-UWXQCODUSA-N. The full InChI is InChI=1S/C44H52N6O6/c1-43(2,3)55-27-37(49-41(51)54-26-32-15-11-8-12-16-32)39-45-33-21-19-29(23-35(33)47-39)17-18-30-20-22-34-36(24-30)48-40(46-34)38(28-56-44(4,5)6)50(42(52)53)25-31-13-9-7-10-14-31/h7-16,19-24,37-38H,17-18,25-28H2,1-6H3,(H,45,47)(H,46,48)(H,49,51)(H,52,53)/t37-,38-/m0/s1.
What are the key properties of benzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid?
benzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid has a molecular weight of 760.94 g/mol, XLogP of 9.04, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 67530174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).