prop-2-enyl (3S,3'S,4'R,6'S,8'aR)-6'-[4-[2-[(3S,5S,6R,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-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

C57H54N4O12 — CID 88559871

IUPACprop-2-enyl (3S,3'S,4'R,6'S,8'aR)-6'-[4-[2-[(3S,5S,6R,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-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)C1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N5CCC[C@H]5C(=O)N4[C@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C57H54N4O12/c1-2-28-71-54(66)45-48-55(67)73-49(35-15-7-4-8-16-35)47(34-13-5-3-6-14-34)61(48)50(57(45)41-19-9-10-20-42(41)58-56(57)68)36-22-24-38(25-23-36)70-30-31-72-53(65)40-33-44-51(63)59-26-12-21-43(59)52(64)60(44)46(40)37-17-11-18-39(32-37)69-29-27-62/h2-11,13-20,22-25,32,40,43-50,62H,1,12,21,26-31,33H2,(H,58,68)/t40-,43-,44-,45?,46-,47+,48+,49-,50-,57+/m0/s1
InChIKeyUSFGJCYBCQZOPT-XPOOBMSVSA-N
MW987.07 g/mol
LogP5.94
Rot. Bonds15

About prop-2-enyl (3S,3'S,4'R,6'S,8'aR)-6'-[4-[2-[(3S,5S,6R,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-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'aR)-6'-[4-[2-[(3S,5S,6R,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-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 88559871) has the molecular formula C57H54N4O12 and a molecular weight of 987.07 g/mol. Its IUPAC name is prop-2-enyl (3S,3'S,4'R,6'S,8'aR)-6'-[4-[2-[(3S,5S,6R,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-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'aR)-6'-[4-[2-[(3S,5S,6R,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-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 CID88559871
Molecular FormulaC57H54N4O12
Molecular Weight987.07 g/mol
Exact Mass986.37
IUPAC Nameprop-2-enyl (3S,3'S,4'R,6'S,8'aR)-6'-[4-[2-[(3S,5S,6R,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-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)C1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N5CCC[C@H]5C(=O)N4[C@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C57H54N4O12/c1-2-28-71-54(66)45-48-55(67)73-49(35-15-7-4-8-16-35)47(34-13-5-3-6-14-34)61(48)50(57(45)41-19-9-10-20-42(41)58-56(57)68)36-22-24-38(25-23-36)70-30-31-72-53(65)40-33-44-51(63)59-26-12-21-43(59)52(64)60(44)46(40)37-17-11-18-39(32-37)69-29-27-62/h2-11,13-20,22-25,32,40,43-50,62H,1,12,21,26-31,33H2,(H,58,68)/t40-,43-,44-,45?,46-,47+,48+,49-,50-,57+/m0/s1
InChIKeyUSFGJCYBCQZOPT-XPOOBMSVSA-N
XLogP5.94
TPSA190.55 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.07
LogP ≤ 55.94
H-Bond Donors ≤ 52
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'aR)-6'-[4-[2-[(3S,5S,6R,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-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'aR)-6'-[4-[2-[(3S,5S,6R,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-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'aR)-6'-[4-[2-[(3S,5S,6R,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-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 88559871) is prop-2-enyl (3S,3'S,4'R,6'S,8'aR)-6'-[4-[2-[(3S,5S,6R,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-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'aR)-6'-[4-[2-[(3S,5S,6R,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-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'aR)-6'-[4-[2-[(3S,5S,6R,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-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)C1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N5CCC[C@H]5C(=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'aR)-6'-[4-[2-[(3S,5S,6R,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-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 USFGJCYBCQZOPT-XPOOBMSVSA-N. The full InChI is InChI=1S/C57H54N4O12/c1-2-28-71-54(66)45-48-55(67)73-49(35-15-7-4-8-16-35)47(34-13-5-3-6-14-34)61(48)50(57(45)41-19-9-10-20-42(41)58-56(57)68)36-22-24-38(25-23-36)70-30-31-72-53(65)40-33-44-51(63)59-26-12-21-43(59)52(64)60(44)46(40)37-17-11-18-39(32-37)69-29-27-62/h2-11,13-20,22-25,32,40,43-50,62H,1,12,21,26-31,33H2,(H,58,68)/t40-,43-,44-,45?,46-,47+,48+,49-,50-,57+/m0/s1.
What are the key properties of prop-2-enyl (3S,3'S,4'R,6'S,8'aR)-6'-[4-[2-[(3S,5S,6R,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-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'aR)-6'-[4-[2-[(3S,5S,6R,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-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 987.07 g/mol, XLogP of 5.94, 15 rotatable bonds, 2 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'aR)-6'-[4-[2-[(3S,5S,6R,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-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 88559871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).