5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

C48H43N5O9 — CID 3981695

About 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (PubChem CID 3981695) has the molecular formula C48H43N5O9 and a molecular weight of 833.90 g/mol. Its IUPAC name is 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

Molecular Properties

• Compound Name: 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
• PubChem CID: 3981695
• Molecular Formula: C48H43N5O9
• Molecular Weight: 833.90 g/mol
• Exact Mass: 833.31
• IUPAC Name: 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
• SMILES: CC(NC(=O)N1C(=O)C2(c3cc(C#CCNC(N)=O)ccc31)C(C(=O)O)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1cccc(OCCO)c1)c1ccccc1
• InChI: InChI=1S/C48H43N5O9/c1-29(31-14-5-2-6-15-31)51-47(60)52-37-23-22-30(13-12-24-50-46(49)59)27-36(37)48(45(52)58)38(43(55)56)40-44(57)62-41(33-18-9-4-10-19-33)39(32-16-7-3-8-17-32)53(40)42(48)34-20-11-21-35(28-34)61-26-25-54/h2-11,14-23,27-29,38-42,54H,24-26H2,1H3,(H,51,60)(H,55,56)(H3,49,50,59)
• InChIKey: IEYRHLYSRWMFQJ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 200.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.90
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

The IUPAC name of 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (CID 3981695) is 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

What is the SMILES notation for 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

The canonical SMILES for 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is CC(NC(=O)N1C(=O)C2(c3cc(C#CCNC(N)=O)ccc31)C(C(=O)O)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1cccc(OCCO)c1)c1ccccc1.

What is the InChIKey of 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

The InChIKey is IEYRHLYSRWMFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N5O9/c1-29(31-14-5-2-6-15-31)51-47(60)52-37-23-22-30(13-12-24-50-46(49)59)27-36(37)48(45(52)58)38(43(55)56)40-44(57)62-41(33-18-9-4-10-19-33)39(32-16-7-3-8-17-32)53(40)42(48)34-20-11-21-35(28-34)61-26-25-54/h2-11,14-23,27-29,38-42,54H,24-26H2,1H3,(H,51,60)(H,55,56)(H3,49,50,59).

What are the key properties of 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid has a molecular weight of 833.90 g/mol, XLogP of 5.30, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[3-(carbamoylamino)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is sourced from PubChem (CID 3981695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).