methyl N-[3-[5-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate

C40H44N8O6 — CID 123347445

About methyl N-[3-[5-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate

methyl N-[3-[5-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate (PubChem CID 123347445) has the molecular formula C40H44N8O6 and a molecular weight of 732.84 g/mol. Its IUPAC name is methyl N-[3-[5-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[5-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
• PubChem CID: 123347445
• Molecular Formula: C40H44N8O6
• Molecular Weight: 732.84 g/mol
• Exact Mass: 732.34
• IUPAC Name: methyl N-[3-[5-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
• SMILES: COC(=O)NC1CCC2CCC(c3ncc(-c4ccc(-c5ccc6nc(C7CCCN7C(=O)C(NC(O)OC)c7ccccc7)[nH]c6c5)cc4)[nH]3)N2C1=O
• InChI: InChI=1S/C40H44N8O6/c1-53-39(51)45-29-18-15-27-16-19-33(48(27)37(29)49)35-41-22-31(44-35)24-12-10-23(11-13-24)26-14-17-28-30(21-26)43-36(42-28)32-9-6-20-47(32)38(50)34(46-40(52)54-2)25-7-4-3-5-8-25/h3-5,7-8,10-14,17,21-22,27,29,32-34,40,46,52H,6,9,15-16,18-20H2,1-2H3,(H,41,44)(H,42,43)(H,45,51)
• InChIKey: FMNPKZIGHRZTAK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 177.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.84
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[5-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?

The IUPAC name of methyl N-[3-[5-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate (CID 123347445) is methyl N-[3-[5-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate.

What is the SMILES notation for methyl N-[3-[5-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?

The canonical SMILES for methyl N-[3-[5-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate is COC(=O)NC1CCC2CCC(c3ncc(-c4ccc(-c5ccc6nc(C7CCCN7C(=O)C(NC(O)OC)c7ccccc7)[nH]c6c5)cc4)[nH]3)N2C1=O.

What is the InChIKey of methyl N-[3-[5-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?

The InChIKey is FMNPKZIGHRZTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N8O6/c1-53-39(51)45-29-18-15-27-16-19-33(48(27)37(29)49)35-41-22-31(44-35)24-12-10-23(11-13-24)26-14-17-28-30(21-26)43-36(42-28)32-9-6-20-47(32)38(50)34(46-40(52)54-2)25-7-4-3-5-8-25/h3-5,7-8,10-14,17,21-22,27,29,32-34,40,46,52H,6,9,15-16,18-20H2,1-2H3,(H,41,44)(H,42,43)(H,45,51).

What are the key properties of methyl N-[3-[5-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?

methyl N-[3-[5-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate has a molecular weight of 732.84 g/mol, XLogP of 5.09, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[5-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate is sourced from PubChem (CID 123347445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).