tert-butyl N-[4-chloro-2-[3-[2-[6-(2-methoxyethoxycarbonylamino)-3-pyridinyl]-1H-imidazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C36H41ClN6O8 — CID 118106024

About tert-butyl N-[4-chloro-2-[3-[2-[6-(2-methoxyethoxycarbonylamino)-3-pyridinyl]-1H-imidazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-chloro-2-[3-[2-[6-(2-methoxyethoxycarbonylamino)-3-pyridinyl]-1H-imidazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 118106024) has the molecular formula C36H41ClN6O8 and a molecular weight of 721.21 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-2-[3-[2-[6-(2-methoxyethoxycarbonylamino)-3-pyridinyl]-1H-imidazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-chloro-2-[3-[2-[6-(2-methoxyethoxycarbonylamino)-3-pyridinyl]-1H-imidazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 118106024
• Molecular Formula: C36H41ClN6O8
• Molecular Weight: 721.21 g/mol
• Exact Mass: 720.27
• IUPAC Name: tert-butyl N-[4-chloro-2-[3-[2-[6-(2-methoxyethoxycarbonylamino)-3-pyridinyl]-1H-imidazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: COCCOC(=O)Nc1ccc(-c2ncc(C3CCc4cc(-c5cc(Cl)ccc5N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc(=O)n43)[nH]2)cn1
• InChI: InChI=1S/C36H41ClN6O8/c1-35(2,3)50-33(46)43(34(47)51-36(4,5)6)27-11-9-23(37)18-25(27)22-16-24-10-12-28(42(24)30(44)17-22)26-20-39-31(40-26)21-8-13-29(38-19-21)41-32(45)49-15-14-48-7/h8-9,11,13,16-20,28H,10,12,14-15H2,1-7H3,(H,39,40)(H,38,41,45)
• InChIKey: KOVGCXCMUDUGNK-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 166.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.21
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-2-[3-[2-[6-(2-methoxyethoxycarbonylamino)-3-pyridinyl]-1H-imidazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[4-chloro-2-[3-[2-[6-(2-methoxyethoxycarbonylamino)-3-pyridinyl]-1H-imidazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 118106024) is tert-butyl N-[4-chloro-2-[3-[2-[6-(2-methoxyethoxycarbonylamino)-3-pyridinyl]-1H-imidazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-chloro-2-[3-[2-[6-(2-methoxyethoxycarbonylamino)-3-pyridinyl]-1H-imidazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[4-chloro-2-[3-[2-[6-(2-methoxyethoxycarbonylamino)-3-pyridinyl]-1H-imidazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COCCOC(=O)Nc1ccc(-c2ncc(C3CCc4cc(-c5cc(Cl)ccc5N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc(=O)n43)[nH]2)cn1.

What is the InChIKey of tert-butyl N-[4-chloro-2-[3-[2-[6-(2-methoxyethoxycarbonylamino)-3-pyridinyl]-1H-imidazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is KOVGCXCMUDUGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN6O8/c1-35(2,3)50-33(46)43(34(47)51-36(4,5)6)27-11-9-23(37)18-25(27)22-16-24-10-12-28(42(24)30(44)17-22)26-20-39-31(40-26)21-8-13-29(38-19-21)41-32(45)49-15-14-48-7/h8-9,11,13,16-20,28H,10,12,14-15H2,1-7H3,(H,39,40)(H,38,41,45).

What are the key properties of tert-butyl N-[4-chloro-2-[3-[2-[6-(2-methoxyethoxycarbonylamino)-3-pyridinyl]-1H-imidazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[4-chloro-2-[3-[2-[6-(2-methoxyethoxycarbonylamino)-3-pyridinyl]-1H-imidazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 721.21 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-chloro-2-[3-[2-[6-(2-methoxyethoxycarbonylamino)-3-pyridinyl]-1H-imidazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 118106024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).