dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(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 6729153

About dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(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-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(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 6729153) has the molecular formula C51H47N3O11 and a molecular weight of 877.95 g/mol. Its IUPAC name is dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(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-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(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: 6729153
• Molecular Formula: C51H47N3O11
• Molecular Weight: 877.95 g/mol
• Exact Mass: 877.32
• IUPAC Name: dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(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](c2cccc(OCCO)c2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)NC[C@H](O)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C51H47N3O11/c1-62-47(58)37(48(59)63-2)23-12-14-31-24-25-39-38(28-31)51(50(61)53-39)41(46(57)52-30-40(56)32-15-6-3-7-16-32)43-49(60)65-44(34-19-10-5-11-20-34)42(33-17-8-4-9-18-33)54(43)45(51)35-21-13-22-36(29-35)64-27-26-55/h3-11,13,15-22,24-25,28-29,37,40-45,55-56H,23,26-27,30H2,1-2H3,(H,52,57)(H,53,61)/t40-,41+,42+,43+,44-,45-,51+/m0/s1
• InChIKey: MCEPCKUCQXSJDG-ISFRTIRASA-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-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(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-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(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 6729153) is dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(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-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(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-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(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](c2cccc(OCCO)c2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)NC[C@H](O)c1ccccc1)C(=O)OC.

What is the InChIKey of dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(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 MCEPCKUCQXSJDG-ISFRTIRASA-N. The full InChI is InChI=1S/C51H47N3O11/c1-62-47(58)37(48(59)63-2)23-12-14-31-24-25-39-38(28-31)51(50(61)53-39)41(46(57)52-30-40(56)32-15-6-3-7-16-32)43-49(60)65-44(34-19-10-5-11-20-34)42(33-17-8-4-9-18-33)54(43)45(51)35-21-13-22-36(29-35)64-27-26-55/h3-11,13,15-22,24-25,28-29,37,40-45,55-56H,23,26-27,30H2,1-2H3,(H,52,57)(H,53,61)/t40-,41+,42+,43+,44-,45-,51+/m0/s1.

What are the key properties of dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(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-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(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-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(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 6729153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).