prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-(4-hydroxyphenyl)-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

C59H52N4O11 — CID 23747877

IUPACprop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-(4-hydroxyphenyl)-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](Cc5ccccc5)C(=O)N4[C@@H]3c3ccc(O)cc3)cc2)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C59H52N4O11/c1-2-30-72-56(68)47-50-57(69)74-51(38-18-10-5-11-19-38)49(36-16-8-4-9-17-36)63(50)52(59(47)43-20-12-13-21-44(43)61-58(59)70)39-24-28-41(29-25-39)71-31-32-73-55(67)42-34-46-53(65)60-45(33-35-14-6-3-7-15-35)54(66)62(46)48(42)37-22-26-40(64)27-23-37/h2-29,42,45-52,64H,1,30-34H2,(H,60,65)(H,61,70)/t42-,45+,46-,47+,48-,49+,50+,51-,52-,59+/m1/s1
InChIKeyRDCHMPUVNQQTAJ-JRZNBRGXSA-N
MW993.08 g/mol
LogP7.01
Rot. Bonds14

About prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-(4-hydroxyphenyl)-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 (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-(4-hydroxyphenyl)-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 23747877) has the molecular formula C59H52N4O11 and a molecular weight of 993.08 g/mol. Its IUPAC name is prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-(4-hydroxyphenyl)-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 (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-(4-hydroxyphenyl)-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 CID23747877
Molecular FormulaC59H52N4O11
Molecular Weight993.08 g/mol
Exact Mass992.36
IUPAC Nameprop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-(4-hydroxyphenyl)-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](Cc5ccccc5)C(=O)N4[C@@H]3c3ccc(O)cc3)cc2)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C59H52N4O11/c1-2-30-72-56(68)47-50-57(69)74-51(38-18-10-5-11-19-38)49(36-16-8-4-9-17-36)63(50)52(59(47)43-20-12-13-21-44(43)61-58(59)70)39-24-28-41(29-25-39)71-31-32-73-55(67)42-34-46-53(65)60-45(33-35-14-6-3-7-15-35)54(66)62(46)48(42)37-22-26-40(64)27-23-37/h2-29,42,45-52,64H,1,30-34H2,(H,60,65)(H,61,70)/t42-,45+,46-,47+,48-,49+,50+,51-,52-,59+/m1/s1
InChIKeyRDCHMPUVNQQTAJ-JRZNBRGXSA-N
XLogP7.01
TPSA190.11 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.08
LogP ≤ 57.01
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 (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-(4-hydroxyphenyl)-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 (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-(4-hydroxyphenyl)-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 (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-(4-hydroxyphenyl)-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 23747877) is prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-(4-hydroxyphenyl)-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 (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-(4-hydroxyphenyl)-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 (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-(4-hydroxyphenyl)-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](Cc5ccccc5)C(=O)N4[C@@H]3c3ccc(O)cc3)cc2)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-(4-hydroxyphenyl)-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 RDCHMPUVNQQTAJ-JRZNBRGXSA-N. The full InChI is InChI=1S/C59H52N4O11/c1-2-30-72-56(68)47-50-57(69)74-51(38-18-10-5-11-19-38)49(36-16-8-4-9-17-36)63(50)52(59(47)43-20-12-13-21-44(43)61-58(59)70)39-24-28-41(29-25-39)71-31-32-73-55(67)42-34-46-53(65)60-45(33-35-14-6-3-7-15-35)54(66)62(46)48(42)37-22-26-40(64)27-23-37/h2-29,42,45-52,64H,1,30-34H2,(H,60,65)(H,61,70)/t42-,45+,46-,47+,48-,49+,50+,51-,52-,59+/m1/s1.
What are the key properties of prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-(4-hydroxyphenyl)-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 (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-(4-hydroxyphenyl)-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 993.08 g/mol, XLogP of 7.01, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-(4-hydroxyphenyl)-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 23747877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).