2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C51H47N5O10 — CID 6732288

About 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6732288) has the molecular formula C51H47N5O10 and a molecular weight of 889.96 g/mol. Its IUPAC name is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 6732288
• Molecular Formula: C51H47N5O10
• Molecular Weight: 889.96 g/mol
• Exact Mass: 889.33
• IUPAC Name: 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• SMILES: COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)NCc1nc2ccccc2[nH]1
• InChI: InChI=1S/C51H47N5O10/c1-63-28-29-65-50(62)55-40-24-19-32(12-10-11-25-57)30-37(40)51(49(55)61)42(47(59)52-31-41-53-38-17-8-9-18-39(38)54-41)44-48(60)66-45(34-15-6-3-7-16-34)43(33-13-4-2-5-14-33)56(44)46(51)35-20-22-36(23-21-35)64-27-26-58/h2-9,13-24,30,42-46,57-58H,11,25-29,31H2,1H3,(H,52,59)(H,53,54)/t42-,43-,44-,45+,46+,51-/m1/s1
• InChIKey: XDEUUFANRUZLPC-XROHWGENSA-N
• XLogP: 5.43
• TPSA: 192.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.96
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The IUPAC name of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6732288) is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

What is the SMILES notation for 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The canonical SMILES for 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)NCc1nc2ccccc2[nH]1.

What is the InChIKey of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The InChIKey is XDEUUFANRUZLPC-XROHWGENSA-N. The full InChI is InChI=1S/C51H47N5O10/c1-63-28-29-65-50(62)55-40-24-19-32(12-10-11-25-57)30-37(40)51(49(55)61)42(47(59)52-31-41-53-38-17-8-9-18-39(38)54-41)44-48(60)66-45(34-15-6-3-7-16-34)43(33-13-4-2-5-14-33)56(44)46(51)35-20-22-36(23-21-35)64-27-26-58/h2-9,13-24,30,42-46,57-58H,11,25-29,31H2,1H3,(H,52,59)(H,53,54)/t42-,43-,44-,45+,46+,51-/m1/s1.

What are the key properties of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 889.96 g/mol, XLogP of 5.43, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6732288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).