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

C51H49N5O11 — CID 89348991

About 2-methoxyethyl (3S,4R,6S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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 89348991) has the molecular formula C51H49N5O11 and a molecular weight of 907.98 g/mol. Its IUPAC name is 2-methoxyethyl (3S,4R,6S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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: 89348991
• Molecular Formula: C51H49N5O11
• Molecular Weight: 907.98 g/mol
• Exact Mass: 907.34
• IUPAC Name: 2-methoxyethyl (3S,4R,6S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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)C2(c3cc(C#CCNC(N)=O)ccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)NC[C@H](O)c1ccccc1
• InChI: InChI=1S/C51H49N5O11/c1-64-28-29-66-50(63)55-38-24-23-32(14-13-25-53-49(52)62)30-37(38)51(48(55)61)41(46(59)54-31-39(58)33-15-5-2-6-16-33)43-47(60)67-44(35-19-9-4-10-20-35)42(34-17-7-3-8-18-34)56(43)45(51)36-21-11-12-22-40(36)65-27-26-57/h2-12,15-24,30,39,41-45,57-58H,25-29,31H2,1H3,(H,54,59)(H3,52,53,62)/t39-,41+,42+,43+,44-,45-,51?/m0/s1
• InChIKey: FOXBDOUQBRXCOX-SIIGSDAESA-N
• XLogP: 4.38
• TPSA: 219.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.98
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	5
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,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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 89348991) is 2-methoxyethyl (3S,4R,6S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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)C2(c3cc(C#CCNC(N)=O)ccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)NC[C@H](O)c1ccccc1.

What is the InChIKey of 2-methoxyethyl (3S,4R,6S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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 FOXBDOUQBRXCOX-SIIGSDAESA-N. The full InChI is InChI=1S/C51H49N5O11/c1-64-28-29-66-50(63)55-38-24-23-32(14-13-25-53-49(52)62)30-37(38)51(48(55)61)41(46(59)54-31-39(58)33-15-5-2-6-16-33)43-47(60)67-44(35-19-9-4-10-20-35)42(34-17-7-3-8-18-34)56(43)45(51)36-21-11-12-22-40(36)65-27-26-57/h2-12,15-24,30,39,41-45,57-58H,25-29,31H2,1H3,(H,54,59)(H3,52,53,62)/t39-,41+,42+,43+,44-,45-,51?/m0/s1.

What are the key properties of 2-methoxyethyl (3S,4R,6S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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 907.98 g/mol, XLogP of 4.38, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (3S,4R,6S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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 89348991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).