(3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

C54H52N4O7 — CID 6732139

About (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

(3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (PubChem CID 6732139) has the molecular formula C54H52N4O7 and a molecular weight of 869.03 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.

Molecular Properties

• Compound Name: (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
• PubChem CID: 6732139
• Molecular Formula: C54H52N4O7
• Molecular Weight: 869.03 g/mol
• Exact Mass: 868.38
• IUPAC Name: (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
• SMILES: C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(O)cc2)[C@@]12C(=O)N(C(=O)N[C@H](C)c1ccccc1)c1ccc(C#CC3(O)CCCCCC3)cc12
• InChI: InChI=1S/C54H52N4O7/c1-3-33-55-49(60)44-46-50(61)65-47(39-21-13-8-14-22-39)45(38-19-11-7-12-20-38)58(46)48(40-24-26-41(59)27-25-40)54(44)42-34-36(29-32-53(64)30-15-4-5-16-31-53)23-28-43(42)57(51(54)62)52(63)56-35(2)37-17-9-6-10-18-37/h3,6-14,17-28,34-35,44-48,59,64H,1,4-5,15-16,30-31,33H2,2H3,(H,55,60)(H,56,63)/t35-,44+,45+,46+,47-,48-,54+/m1/s1
• InChIKey: HZAZZFWMBZOLHD-ZXNZCHLQSA-N
• XLogP: 8.27
• TPSA: 148.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.03
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

The IUPAC name of (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (CID 6732139) is (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.

What is the SMILES notation for (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

The canonical SMILES for (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(O)cc2)[C@@]12C(=O)N(C(=O)N[C@H](C)c1ccccc1)c1ccc(C#CC3(O)CCCCCC3)cc12.

What is the InChIKey of (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

The InChIKey is HZAZZFWMBZOLHD-ZXNZCHLQSA-N. The full InChI is InChI=1S/C54H52N4O7/c1-3-33-55-49(60)44-46-50(61)65-47(39-21-13-8-14-22-39)45(38-19-11-7-12-20-38)58(46)48(40-24-26-41(59)27-25-40)54(44)42-34-36(29-32-53(64)30-15-4-5-16-31-53)23-28-43(42)57(51(54)62)52(63)56-35(2)37-17-9-6-10-18-37/h3,6-14,17-28,34-35,44-48,59,64H,1,4-5,15-16,30-31,33H2,2H3,(H,55,60)(H,56,63)/t35-,44+,45+,46+,47-,48-,54+/m1/s1.

What are the key properties of (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

(3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide has a molecular weight of 869.03 g/mol, XLogP of 8.27, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is sourced from PubChem (CID 6732139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).