prop-2-enyl (6S,6aS)-3-[5-[4-[[4-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C64H77N11O17 — CID 58945276

IUPACprop-2-enyl (6S,6aS)-3-[5-[4-[[4-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(OCCCCC(=O)c3cc(NC(=O)c4nc(NC(=O)c5cc(NC(=O)CCCOc6cc7c(cc6OC)C(=O)N6CCC[C@H]6[C@H](OC6CCCCO6)N7C(=O)OCC=C)cn5C)cn4C)cn3C)c(OC)cc2C(=O)N2CCC[C@H]2[C@@H]1O
InChIInChI=1S/C64H77N11O17/c1-8-24-90-63(83)74-44-33-51(49(85-6)31-40(44)59(80)72-22-14-17-42(72)61(74)82)87-26-12-10-19-48(76)46-29-39(36-69(46)3)66-58(79)56-67-53(37-71(56)5)68-57(78)47-30-38(35-70(47)4)65-54(77)20-16-28-88-52-34-45-41(32-50(52)86-7)60(81)73-23-15-18-43(73)62(75(45)64(84)91-25-9-2)92-55-21-11-13-27-89-55/h8-9,29-37,42-43,55,61-62,82H,1-2,10-28H2,3-7H3,(H,65,77)(H,66,79)(H,68,78)/t42-,43-,55?,61-,62-/m0/s1
InChIKeyLOYPLMUOQBTZLD-NFLQMVBSSA-N
MW1272.38 g/mol
LogP7.53
Rot. Bonds25

About prop-2-enyl (6S,6aS)-3-[5-[4-[[4-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6S,6aS)-3-[5-[4-[[4-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 58945276) has the molecular formula C64H77N11O17 and a molecular weight of 1272.38 g/mol. Its IUPAC name is prop-2-enyl (6S,6aS)-3-[5-[4-[[4-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6S,6aS)-3-[5-[4-[[4-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID58945276
Molecular FormulaC64H77N11O17
Molecular Weight1272.38 g/mol
Exact Mass1271.55
IUPAC Nameprop-2-enyl (6S,6aS)-3-[5-[4-[[4-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(OCCCCC(=O)c3cc(NC(=O)c4nc(NC(=O)c5cc(NC(=O)CCCOc6cc7c(cc6OC)C(=O)N6CCC[C@H]6[C@H](OC6CCCCO6)N7C(=O)OCC=C)cn5C)cn4C)cn3C)c(OC)cc2C(=O)N2CCC[C@H]2[C@@H]1O
InChIInChI=1S/C64H77N11O17/c1-8-24-90-63(83)74-44-33-51(49(85-6)31-40(44)59(80)72-22-14-17-42(72)61(74)82)87-26-12-10-19-48(76)46-29-39(36-69(46)3)66-58(79)56-67-53(37-71(56)5)68-57(78)47-30-38(35-70(47)4)65-54(77)20-16-28-88-52-34-45-41(32-50(52)86-7)60(81)73-23-15-18-43(73)62(75(45)64(84)91-25-9-2)92-55-21-11-13-27-89-55/h8-9,29-37,42-43,55,61-62,82H,1-2,10-28H2,3-7H3,(H,65,77)(H,66,79)(H,68,78)/t42-,43-,55?,61-,62-/m0/s1
InChIKeyLOYPLMUOQBTZLD-NFLQMVBSSA-N
XLogP7.53
TPSA307.36 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.38
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze prop-2-enyl (6S,6aS)-3-[5-[4-[[4-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6S,6aS)-3-[5-[4-[[4-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of prop-2-enyl (6S,6aS)-3-[5-[4-[[4-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 58945276) is prop-2-enyl (6S,6aS)-3-[5-[4-[[4-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for prop-2-enyl (6S,6aS)-3-[5-[4-[[4-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for prop-2-enyl (6S,6aS)-3-[5-[4-[[4-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCCC(=O)c3cc(NC(=O)c4nc(NC(=O)c5cc(NC(=O)CCCOc6cc7c(cc6OC)C(=O)N6CCC[C@H]6[C@H](OC6CCCCO6)N7C(=O)OCC=C)cn5C)cn4C)cn3C)c(OC)cc2C(=O)N2CCC[C@H]2[C@@H]1O.
What is the InChIKey of prop-2-enyl (6S,6aS)-3-[5-[4-[[4-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is LOYPLMUOQBTZLD-NFLQMVBSSA-N. The full InChI is InChI=1S/C64H77N11O17/c1-8-24-90-63(83)74-44-33-51(49(85-6)31-40(44)59(80)72-22-14-17-42(72)61(74)82)87-26-12-10-19-48(76)46-29-39(36-69(46)3)66-58(79)56-67-53(37-71(56)5)68-57(78)47-30-38(35-70(47)4)65-54(77)20-16-28-88-52-34-45-41(32-50(52)86-7)60(81)73-23-15-18-43(73)62(75(45)64(84)91-25-9-2)92-55-21-11-13-27-89-55/h8-9,29-37,42-43,55,61-62,82H,1-2,10-28H2,3-7H3,(H,65,77)(H,66,79)(H,68,78)/t42-,43-,55?,61-,62-/m0/s1.
What are the key properties of prop-2-enyl (6S,6aS)-3-[5-[4-[[4-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
prop-2-enyl (6S,6aS)-3-[5-[4-[[4-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1272.38 g/mol, XLogP of 7.53, 25 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6S,6aS)-3-[5-[4-[[4-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 58945276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).