tert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H34N6O5 — CID 59771117

IUPACtert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCNC(=O)Nc1nc2ccc(-c3ccc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3)cc2[nH]1
InChIInChI=1S/C26H34N6O5/c1-8-27-22(33)31-21-29-19-12-10-16(13-20(19)30-21)17-9-11-18(28-14-17)15-32(23(34)36-25(2,3)4)24(35)37-26(5,6)7/h9-14H,8,15H2,1-7H3,(H3,27,29,30,31,33)
InChIKeyKKYDQXUDEWCAFG-UHFFFAOYSA-N
MW510.60 g/mol
LogP5.44
Rot. Bonds5

About tert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 59771117) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is tert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID59771117
Molecular FormulaC26H34N6O5
Molecular Weight510.60 g/mol
Exact Mass510.26
IUPAC Nametert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCNC(=O)Nc1nc2ccc(-c3ccc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3)cc2[nH]1
InChIInChI=1S/C26H34N6O5/c1-8-27-22(33)31-21-29-19-12-10-16(13-20(19)30-21)17-9-11-18(28-14-17)15-32(23(34)36-25(2,3)4)24(35)37-26(5,6)7/h9-14H,8,15H2,1-7H3,(H3,27,29,30,31,33)
InChIKeyKKYDQXUDEWCAFG-UHFFFAOYSA-N
XLogP5.44
TPSA138.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 59771117) is tert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCNC(=O)Nc1nc2ccc(-c3ccc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3)cc2[nH]1.
What is the InChIKey of tert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is KKYDQXUDEWCAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-8-27-22(33)31-21-29-19-12-10-16(13-20(19)30-21)17-9-11-18(28-14-17)15-32(23(34)36-25(2,3)4)24(35)37-26(5,6)7/h9-14H,8,15H2,1-7H3,(H3,27,29,30,31,33).
What are the key properties of tert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 510.60 g/mol, XLogP of 5.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 59771117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).