(3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

C53H44N6O8 — CID 6731946

About (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

(3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (PubChem CID 6731946) has the molecular formula C53H44N6O8 and a molecular weight of 892.97 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
• PubChem CID: 6731946
• Molecular Formula: C53H44N6O8
• Molecular Weight: 892.97 g/mol
• Exact Mass: 892.32
• IUPAC Name: (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
• SMILES: C[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCn4nnc5ccccc54)ccc31)[C@H](C(=O)O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO)c1ccccc1
• InChI: InChI=1S/C53H44N6O8/c1-33(35-17-5-2-6-18-35)54-52(65)58-41-28-27-34(16-15-29-57-42-25-13-12-24-40(42)55-56-57)32-39(41)53(51(58)64)44(49(61)62)46-50(63)67-47(37-21-9-4-10-22-37)45(36-19-7-3-8-20-36)59(46)48(53)38-23-11-14-26-43(38)66-31-30-60/h2-14,17-28,32-33,44-48,60H,29-31H2,1H3,(H,54,65)(H,61,62)/t33-,44+,45+,46+,47-,48-,53+/m1/s1
• InChIKey: GXFNYXQPRRWKQN-XXKRNSCXSA-N
• XLogP: 7.07
• TPSA: 176.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.97
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (CID 6731946) is (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]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 (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

The canonical SMILES for (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is C[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCn4nnc5ccccc54)ccc31)[C@H](C(=O)O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO)c1ccccc1.

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

The InChIKey is GXFNYXQPRRWKQN-XXKRNSCXSA-N. The full InChI is InChI=1S/C53H44N6O8/c1-33(35-17-5-2-6-18-35)54-52(65)58-41-28-27-34(16-15-29-57-42-25-13-12-24-40(42)55-56-57)32-39(41)53(51(58)64)44(49(61)62)46-50(63)67-47(37-21-9-4-10-22-37)45(36-19-7-3-8-20-36)59(46)48(53)38-23-11-14-26-43(38)66-31-30-60/h2-14,17-28,32-33,44-48,60H,29-31H2,1H3,(H,54,65)(H,61,62)/t33-,44+,45+,46+,47-,48-,53+/m1/s1.

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

(3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]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 892.97 g/mol, XLogP of 7.07, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]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 6731946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).