tert-butyl 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-ethyl-3-pyridinyl]-2-methylbenzimidazole-1-carboxylate

C30H39BrN4O6 — CID 122548227

IUPACtert-butyl 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-ethyl-3-pyridinyl]-2-methylbenzimidazole-1-carboxylate
SMILESCCc1c(-c2ccc3c(c2)nc(C)n3C(=O)OC(C)(C)C)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C30H39BrN4O6/c1-12-19-20(18-13-14-22-21(15-18)33-17(2)34(22)25(36)39-28(3,4)5)16-32-24(23(19)31)35(26(37)40-29(6,7)8)27(38)41-30(9,10)11/h13-16H,12H2,1-11H3
InChIKeyGYFWLKXTZUXEEW-UHFFFAOYSA-N
MW631.57 g/mol
LogP8.19
Rot. Bonds3

About tert-butyl 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-ethyl-3-pyridinyl]-2-methylbenzimidazole-1-carboxylate

tert-butyl 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-ethyl-3-pyridinyl]-2-methylbenzimidazole-1-carboxylate (PubChem CID 122548227) has the molecular formula C30H39BrN4O6 and a molecular weight of 631.57 g/mol. Its IUPAC name is tert-butyl 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-ethyl-3-pyridinyl]-2-methylbenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-ethyl-3-pyridinyl]-2-methylbenzimidazole-1-carboxylate
PubChem CID122548227
Molecular FormulaC30H39BrN4O6
Molecular Weight631.57 g/mol
Exact Mass630.21
IUPAC Nametert-butyl 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-ethyl-3-pyridinyl]-2-methylbenzimidazole-1-carboxylate
SMILESCCc1c(-c2ccc3c(c2)nc(C)n3C(=O)OC(C)(C)C)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C30H39BrN4O6/c1-12-19-20(18-13-14-22-21(15-18)33-17(2)34(22)25(36)39-28(3,4)5)16-32-24(23(19)31)35(26(37)40-29(6,7)8)27(38)41-30(9,10)11/h13-16H,12H2,1-11H3
InChIKeyGYFWLKXTZUXEEW-UHFFFAOYSA-N
XLogP8.19
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.57
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-ethyl-3-pyridinyl]-2-methylbenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-ethyl-3-pyridinyl]-2-methylbenzimidazole-1-carboxylate (CID 122548227) is tert-butyl 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-ethyl-3-pyridinyl]-2-methylbenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-ethyl-3-pyridinyl]-2-methylbenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-ethyl-3-pyridinyl]-2-methylbenzimidazole-1-carboxylate is CCc1c(-c2ccc3c(c2)nc(C)n3C(=O)OC(C)(C)C)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Br.
What is the InChIKey of tert-butyl 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-ethyl-3-pyridinyl]-2-methylbenzimidazole-1-carboxylate?
The InChIKey is GYFWLKXTZUXEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrN4O6/c1-12-19-20(18-13-14-22-21(15-18)33-17(2)34(22)25(36)39-28(3,4)5)16-32-24(23(19)31)35(26(37)40-29(6,7)8)27(38)41-30(9,10)11/h13-16H,12H2,1-11H3.
What are the key properties of tert-butyl 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-ethyl-3-pyridinyl]-2-methylbenzimidazole-1-carboxylate?
tert-butyl 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-ethyl-3-pyridinyl]-2-methylbenzimidazole-1-carboxylate has a molecular weight of 631.57 g/mol, XLogP of 8.19, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-ethyl-3-pyridinyl]-2-methylbenzimidazole-1-carboxylate is sourced from PubChem (CID 122548227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).