prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate

C56H54N4O11 — CID 23863734

IUPACprop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate
SMILESC=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N4[C@H]3c3ccc(O)cc3)cc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C56H54N4O11/c1-4-27-69-53(65)44-47-54(66)71-48(35-15-9-6-10-16-35)46(33-13-7-5-8-14-33)60(47)49(56(44)40-17-11-12-18-41(40)58-55(56)67)36-21-25-38(26-22-36)68-28-29-70-52(64)39-31-43-50(62)57-42(30-32(2)3)51(63)59(43)45(39)34-19-23-37(61)24-20-34/h4-26,32,39,42-49,61H,1,27-31H2,2-3H3,(H,57,62)(H,58,67)/t39-,42-,43-,44+,45-,46+,47+,48-,49-,56+/m0/s1
InChIKeyRPKCAYXMKKKHRF-QNUKHDGTSA-N
MW959.06 g/mol
LogP6.82
Rot. Bonds14

About prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate

prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate (PubChem CID 23863734) has the molecular formula C56H54N4O11 and a molecular weight of 959.06 g/mol. Its IUPAC name is prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate
PubChem CID23863734
Molecular FormulaC56H54N4O11
Molecular Weight959.06 g/mol
Exact Mass958.38
IUPAC Nameprop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate
SMILESC=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N4[C@H]3c3ccc(O)cc3)cc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C56H54N4O11/c1-4-27-69-53(65)44-47-54(66)71-48(35-15-9-6-10-16-35)46(33-13-7-5-8-14-33)60(47)49(56(44)40-17-11-12-18-41(40)58-55(56)67)36-21-25-38(26-22-36)68-28-29-70-52(64)39-31-43-50(62)57-42(30-32(2)3)51(63)59(43)45(39)34-19-23-37(61)24-20-34/h4-26,32,39,42-49,61H,1,27-31H2,2-3H3,(H,57,62)(H,58,67)/t39-,42-,43-,44+,45-,46+,47+,48-,49-,56+/m0/s1
InChIKeyRPKCAYXMKKKHRF-QNUKHDGTSA-N
XLogP6.82
TPSA190.11 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.06
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate?
The IUPAC name of prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate (CID 23863734) is prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate.
What is the SMILES notation for prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate?
The canonical SMILES for prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate is C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N4[C@H]3c3ccc(O)cc3)cc2)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate?
The InChIKey is RPKCAYXMKKKHRF-QNUKHDGTSA-N. The full InChI is InChI=1S/C56H54N4O11/c1-4-27-69-53(65)44-47-54(66)71-48(35-15-9-6-10-16-35)46(33-13-7-5-8-14-33)60(47)49(56(44)40-17-11-12-18-41(40)58-55(56)67)36-21-25-38(26-22-36)68-28-29-70-52(64)39-31-43-50(62)57-42(30-32(2)3)51(63)59(43)45(39)34-19-23-37(61)24-20-34/h4-26,32,39,42-49,61H,1,27-31H2,2-3H3,(H,57,62)(H,58,67)/t39-,42-,43-,44+,45-,46+,47+,48-,49-,56+/m0/s1.
What are the key properties of prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate?
prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate has a molecular weight of 959.06 g/mol, XLogP of 6.82, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate is sourced from PubChem (CID 23863734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).