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

C51H47N3O11 — CID 6729593

About dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-8'-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate

dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-8'-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate (PubChem CID 6729593) has the molecular formula C51H47N3O11 and a molecular weight of 877.95 g/mol. Its IUPAC name is dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-8'-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-8'-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate
• PubChem CID: 6729593
• Molecular Formula: C51H47N3O11
• Molecular Weight: 877.95 g/mol
• Exact Mass: 877.32
• IUPAC Name: dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-8'-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate
• SMILES: COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)NC[C@H](O)c2ccccc2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO)C(=O)OC
• InChI: InChI=1S/C51H47N3O11/c1-62-47(58)36(48(59)63-2)23-14-15-31-25-26-38-37(29-31)51(50(61)53-38)41(46(57)52-30-39(56)32-16-6-3-7-17-32)43-49(60)65-44(34-20-10-5-11-21-34)42(33-18-8-4-9-19-33)54(43)45(51)35-22-12-13-24-40(35)64-28-27-55/h3-13,16-22,24-26,29,36,39,41-45,55-56H,23,27-28,30H2,1-2H3,(H,52,57)(H,53,61)/t39-,41-,42-,43-,44+,45+,51-/m0/s1
• InChIKey: KEZALDIRBVRQLC-XVLJERORSA-N
• XLogP: 4.88
• TPSA: 190.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.95
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-8'-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate?

The IUPAC name of dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-8'-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate (CID 6729593) is dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-8'-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate.

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

The canonical SMILES for dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-8'-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate is COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)NC[C@H](O)c2ccccc2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO)C(=O)OC.

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

The InChIKey is KEZALDIRBVRQLC-XVLJERORSA-N. The full InChI is InChI=1S/C51H47N3O11/c1-62-47(58)36(48(59)63-2)23-14-15-31-25-26-38-37(29-31)51(50(61)53-38)41(46(57)52-30-39(56)32-16-6-3-7-17-32)43-49(60)65-44(34-20-10-5-11-21-34)42(33-18-8-4-9-19-33)54(43)45(51)35-22-12-13-24-40(35)64-28-27-55/h3-13,16-22,24-26,29,36,39,41-45,55-56H,23,27-28,30H2,1-2H3,(H,52,57)(H,53,61)/t39-,41-,42-,43-,44+,45+,51-/m0/s1.

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

dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-8'-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate has a molecular weight of 877.95 g/mol, XLogP of 4.88, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-8'-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate is sourced from PubChem (CID 6729593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).