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

C60H61N5O13 — CID 23777569

IUPACprop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6S,7R,8aR)-3-(4-acetamidobutyl)-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](CCCCNC(C)=O)C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C60H61N5O13/c1-3-30-76-57(71)48-51-58(72)78-52(38-17-8-5-9-18-38)50(37-15-6-4-7-16-37)65(51)53(60(48)44-21-10-11-22-45(44)63-59(60)73)39-24-26-41(27-25-39)75-32-33-77-56(70)43-35-47-54(68)62-46(23-12-13-28-61-36(2)67)55(69)64(47)49(43)40-19-14-20-42(34-40)74-31-29-66/h3-11,14-22,24-27,34,43,46-53,66H,1,12-13,23,28-33,35H2,2H3,(H,61,67)(H,62,68)(H,63,73)/t43-,46+,47-,48-,49-,50-,51-,52+,53+,60-/m1/s1
InChIKeyZAVOLUGBNDKKSV-DNNSGPHMSA-N
MW1060.17 g/mol
LogP5.74
Rot. Bonds20

About prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6S,7R,8aR)-3-(4-acetamidobutyl)-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-(4-acetamidobutyl)-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 23777569) has the molecular formula C60H61N5O13 and a molecular weight of 1060.17 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-(4-acetamidobutyl)-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-(4-acetamidobutyl)-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 CID23777569
Molecular FormulaC60H61N5O13
Molecular Weight1060.17 g/mol
Exact Mass1059.43
IUPAC Nameprop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6S,7R,8aR)-3-(4-acetamidobutyl)-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](CCCCNC(C)=O)C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C60H61N5O13/c1-3-30-76-57(71)48-51-58(72)78-52(38-17-8-5-9-18-38)50(37-15-6-4-7-16-37)65(51)53(60(48)44-21-10-11-22-45(44)63-59(60)73)39-24-26-41(27-25-39)75-32-33-77-56(70)43-35-47-54(68)62-46(23-12-13-28-61-36(2)67)55(69)64(47)49(43)40-19-14-20-42(34-40)74-31-29-66/h3-11,14-22,24-27,34,43,46-53,66H,1,12-13,23,28-33,35H2,2H3,(H,61,67)(H,62,68)(H,63,73)/t43-,46+,47-,48-,49-,50-,51-,52+,53+,60-/m1/s1
InChIKeyZAVOLUGBNDKKSV-DNNSGPHMSA-N
XLogP5.74
TPSA228.44 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.17
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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-(4-acetamidobutyl)-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-(4-acetamidobutyl)-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-(4-acetamidobutyl)-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 23777569) is prop-2-enyl (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[(3S,6S,7R,8aR)-3-(4-acetamidobutyl)-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-(4-acetamidobutyl)-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-(4-acetamidobutyl)-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](CCCCNC(C)=O)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-(4-acetamidobutyl)-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 ZAVOLUGBNDKKSV-DNNSGPHMSA-N. The full InChI is InChI=1S/C60H61N5O13/c1-3-30-76-57(71)48-51-58(72)78-52(38-17-8-5-9-18-38)50(37-15-6-4-7-16-37)65(51)53(60(48)44-21-10-11-22-45(44)63-59(60)73)39-24-26-41(27-25-39)75-32-33-77-56(70)43-35-47-54(68)62-46(23-12-13-28-61-36(2)67)55(69)64(47)49(43)40-19-14-20-42(34-40)74-31-29-66/h3-11,14-22,24-27,34,43,46-53,66H,1,12-13,23,28-33,35H2,2H3,(H,61,67)(H,62,68)(H,63,73)/t43-,46+,47-,48-,49-,50-,51-,52+,53+,60-/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-(4-acetamidobutyl)-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-(4-acetamidobutyl)-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 1060.17 g/mol, XLogP of 5.74, 20 rotatable bonds, 4 hydrogen bond donors, and 14 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-(4-acetamidobutyl)-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 23777569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).