prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-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

C61H56N4O12 — CID 24868983

IUPACprop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-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]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C61H56N4O12/c1-2-30-75-58(70)49-52-59(71)77-53(39-19-10-5-11-20-39)51(38-17-8-4-9-18-38)65(52)54(61(49)45-23-12-13-24-46(45)63-60(61)72)40-25-27-42(28-26-40)74-32-33-76-57(69)44-36-48-55(67)62-47(34-37-15-6-3-7-16-37)56(68)64(48)50(44)41-21-14-22-43(35-41)73-31-29-66/h2-28,35,44,47-54,66H,1,29-34,36H2,(H,62,67)(H,63,72)/t44-,47+,48-,49-,50-,51-,52-,53+,54+,61-/m1/s1
InChIKeyAOSSFKAYTRVVAO-KVQOJLJASA-N
MW1037.13 g/mol
LogP6.68
Rot. Bonds17

About prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-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,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-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 24868983) has the molecular formula C61H56N4O12 and a molecular weight of 1037.13 g/mol. Its IUPAC name is prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-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,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-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 CID24868983
Molecular FormulaC61H56N4O12
Molecular Weight1037.13 g/mol
Exact Mass1036.39
IUPAC Nameprop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-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]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C61H56N4O12/c1-2-30-75-58(70)49-52-59(71)77-53(39-19-10-5-11-20-39)51(38-17-8-4-9-18-38)65(52)54(61(49)45-23-12-13-24-46(45)63-60(61)72)40-25-27-42(28-26-40)74-32-33-76-57(69)44-36-48-55(67)62-47(34-37-15-6-3-7-16-37)56(68)64(48)50(44)41-21-14-22-43(35-41)73-31-29-66/h2-28,35,44,47-54,66H,1,29-34,36H2,(H,62,67)(H,63,72)/t44-,47+,48-,49-,50-,51-,52-,53+,54+,61-/m1/s1
InChIKeyAOSSFKAYTRVVAO-KVQOJLJASA-N
XLogP6.68
TPSA199.34 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.13
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-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,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-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,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-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 24868983) is prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-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,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-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,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-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]3c3cccc(OCCO)c3)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,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-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 AOSSFKAYTRVVAO-KVQOJLJASA-N. The full InChI is InChI=1S/C61H56N4O12/c1-2-30-75-58(70)49-52-59(71)77-53(39-19-10-5-11-20-39)51(38-17-8-4-9-18-38)65(52)54(61(49)45-23-12-13-24-46(45)63-60(61)72)40-25-27-42(28-26-40)74-32-33-76-57(69)44-36-48-55(67)62-47(34-37-15-6-3-7-16-37)56(68)64(48)50(44)41-21-14-22-43(35-41)73-31-29-66/h2-28,35,44,47-54,66H,1,29-34,36H2,(H,62,67)(H,63,72)/t44-,47+,48-,49-,50-,51-,52-,53+,54+,61-/m1/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,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-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,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-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 1037.13 g/mol, XLogP of 6.68, 17 rotatable bonds, 3 hydrogen bond donors, and 13 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,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-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 24868983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).