dimethyl 2-[3-[8-(1H-benzimidazol-2-ylmethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate

C55H51N5O13 — CID 5220057

About dimethyl 2-[3-[8-(1H-benzimidazol-2-ylmethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate

dimethyl 2-[3-[8-(1H-benzimidazol-2-ylmethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (PubChem CID 5220057) has the molecular formula C55H51N5O13 and a molecular weight of 990.03 g/mol. Its IUPAC name is dimethyl 2-[3-[8-(1H-benzimidazol-2-ylmethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[3-[8-(1H-benzimidazol-2-ylmethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
• PubChem CID: 5220057
• Molecular Formula: C55H51N5O13
• Molecular Weight: 990.03 g/mol
• Exact Mass: 989.35
• IUPAC Name: dimethyl 2-[3-[8-(1H-benzimidazol-2-ylmethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
• SMILES: COCCOC(=O)N1C(=O)C2(c3cc(C#CCC(C(=O)OC)C(=O)OC)ccc31)C(C(=O)NCc1nc3ccccc3[nH]1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1
• InChI: InChI=1S/C55H51N5O13/c1-68-29-30-72-54(67)59-42-26-21-33(13-12-18-38(50(63)69-2)51(64)70-3)31-39(42)55(53(59)66)44(49(62)56-32-43-57-40-19-10-11-20-41(40)58-43)46-52(65)73-47(35-16-8-5-9-17-35)45(34-14-6-4-7-15-34)60(46)48(55)36-22-24-37(25-23-36)71-28-27-61/h4-11,14-17,19-26,31,38,44-48,61H,18,27-30,32H2,1-3H3,(H,56,62)(H,57,58)
• InChIKey: ZAVBRTGCENWYPU-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 225.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.03
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[8-(1H-benzimidazol-2-ylmethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?

The IUPAC name of dimethyl 2-[3-[8-(1H-benzimidazol-2-ylmethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (CID 5220057) is dimethyl 2-[3-[8-(1H-benzimidazol-2-ylmethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate.

What is the SMILES notation for dimethyl 2-[3-[8-(1H-benzimidazol-2-ylmethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?

The canonical SMILES for dimethyl 2-[3-[8-(1H-benzimidazol-2-ylmethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate is COCCOC(=O)N1C(=O)C2(c3cc(C#CCC(C(=O)OC)C(=O)OC)ccc31)C(C(=O)NCc1nc3ccccc3[nH]1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1.

What is the InChIKey of dimethyl 2-[3-[8-(1H-benzimidazol-2-ylmethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?

The InChIKey is ZAVBRTGCENWYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51N5O13/c1-68-29-30-72-54(67)59-42-26-21-33(13-12-18-38(50(63)69-2)51(64)70-3)31-39(42)55(53(59)66)44(49(62)56-32-43-57-40-19-10-11-20-41(40)58-43)46-52(65)73-47(35-16-8-5-9-17-35)45(34-14-6-4-7-15-34)60(46)48(55)36-22-24-37(25-23-36)71-28-27-61/h4-11,14-17,19-26,31,38,44-48,61H,18,27-30,32H2,1-3H3,(H,56,62)(H,57,58).

What are the key properties of dimethyl 2-[3-[8-(1H-benzimidazol-2-ylmethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?

dimethyl 2-[3-[8-(1H-benzimidazol-2-ylmethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate has a molecular weight of 990.03 g/mol, XLogP of 5.40, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[3-[8-(1H-benzimidazol-2-ylmethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate is sourced from PubChem (CID 5220057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).