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

C49H43N5O9 — CID 6732336

About 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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-hydroxyphenyl)-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 6732336) has the molecular formula C49H43N5O9 and a molecular weight of 845.91 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-hydroxyphenyl)-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-hydroxyphenyl)-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: 6732336
• Molecular Formula: C49H43N5O9
• Molecular Weight: 845.91 g/mol
• Exact Mass: 845.31
• IUPAC Name: 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)NCc1nc2ccccc2[nH]1
• InChI: InChI=1S/C49H43N5O9/c1-61-26-27-62-48(60)53-38-24-19-30(12-10-11-25-55)28-35(38)49(47(53)59)40(45(57)50-29-39-51-36-17-8-9-18-37(36)52-39)42-46(58)63-43(32-15-6-3-7-16-32)41(31-13-4-2-5-14-31)54(42)44(49)33-20-22-34(56)23-21-33/h2-9,13-24,28,40-44,55-56H,11,25-27,29H2,1H3,(H,50,57)(H,51,52)/t40-,41-,42-,43+,44+,49-/m1/s1
• InChIKey: WNXUOZDLHGABDK-VBDDDCDZSA-N
• XLogP: 5.77
• TPSA: 183.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.91
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-hydroxyphenyl)-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-hydroxyphenyl)-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 6732336) is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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(O)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-hydroxyphenyl)-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 WNXUOZDLHGABDK-VBDDDCDZSA-N. The full InChI is InChI=1S/C49H43N5O9/c1-61-26-27-62-48(60)53-38-24-19-30(12-10-11-25-55)28-35(38)49(47(53)59)40(45(57)50-29-39-51-36-17-8-9-18-37(36)52-39)42-46(58)63-43(32-15-6-3-7-16-32)41(31-13-4-2-5-14-31)54(42)44(49)33-20-22-34(56)23-21-33/h2-9,13-24,28,40-44,55-56H,11,25-27,29H2,1H3,(H,50,57)(H,51,52)/t40-,41-,42-,43+,44+,49-/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-hydroxyphenyl)-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-hydroxyphenyl)-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 845.91 g/mol, XLogP of 5.77, 10 rotatable bonds, 4 hydrogen bond donors, and 11 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-hydroxyphenyl)-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 6732336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).