prop-2-enyl (6S,6aS)-3-[4-[[5-[3-[[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]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C67H86N10O18 — CID 58945294

IUPACprop-2-enyl (6S,6aS)-3-[4-[[5-[3-[[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]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cc(C(=O)NCCCNC(=O)c4cc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5[C@H](OC5CCCCO5)N6C(=O)OCC=C)cn4C)n(C)c3)c(OC)cc2C(=O)N2CCC[C@H]2[C@@H]1OC1CCCCO1
InChIInChI=1S/C67H86N10O18/c1-7-28-92-66(84)76-48-38-54(52(86-5)36-44(48)62(82)74-26-13-18-46(74)64(76)94-58-22-9-11-30-90-58)88-32-15-20-56(78)70-42-34-50(72(3)40-42)60(80)68-24-17-25-69-61(81)51-35-43(41-73(51)4)71-57(79)21-16-33-89-55-39-49-45(37-53(55)87-6)63(83)75-27-14-19-47(75)65(77(49)67(85)93-29-8-2)95-59-23-10-12-31-91-59/h7-8,34-41,46-47,58-59,64-65H,1-2,9-33H2,3-6H3,(H,68,80)(H,69,81)(H,70,78)(H,71,79)/t46-,47-,58?,59?,64-,65-/m0/s1
InChIKeyWXGAZWBCVOAWFK-WRHSSPBXSA-N
MW1319.48 g/mol
LogP7.76
Rot. Bonds28

About prop-2-enyl (6S,6aS)-3-[4-[[5-[3-[[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]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6S,6aS)-3-[4-[[5-[3-[[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]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 58945294) has the molecular formula C67H86N10O18 and a molecular weight of 1319.48 g/mol. Its IUPAC name is prop-2-enyl (6S,6aS)-3-[4-[[5-[3-[[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]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-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-[4-[[5-[3-[[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]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID58945294
Molecular FormulaC67H86N10O18
Molecular Weight1319.48 g/mol
Exact Mass1318.61
IUPAC Nameprop-2-enyl (6S,6aS)-3-[4-[[5-[3-[[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]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cc(C(=O)NCCCNC(=O)c4cc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5[C@H](OC5CCCCO5)N6C(=O)OCC=C)cn4C)n(C)c3)c(OC)cc2C(=O)N2CCC[C@H]2[C@@H]1OC1CCCCO1
InChIInChI=1S/C67H86N10O18/c1-7-28-92-66(84)76-48-38-54(52(86-5)36-44(48)62(82)74-26-13-18-46(74)64(76)94-58-22-9-11-30-90-58)88-32-15-20-56(78)70-42-34-50(72(3)40-42)60(80)68-24-17-25-69-61(81)51-35-43(41-73(51)4)71-57(79)21-16-33-89-55-39-49-45(37-53(55)87-6)63(83)75-27-14-19-47(75)65(77(49)67(85)93-29-8-2)95-59-23-10-12-31-91-59/h7-8,34-41,46-47,58-59,64-65H,1-2,9-33H2,3-6H3,(H,68,80)(H,69,81)(H,70,78)(H,71,79)/t46-,47-,58?,59?,64-,65-/m0/s1
InChIKeyWXGAZWBCVOAWFK-WRHSSPBXSA-N
XLogP7.76
TPSA299.80 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.48
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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-[4-[[5-[3-[[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]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-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-[4-[[5-[3-[[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]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-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-[4-[[5-[3-[[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]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 58945294) is prop-2-enyl (6S,6aS)-3-[4-[[5-[3-[[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]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-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-[4-[[5-[3-[[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]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-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-[4-[[5-[3-[[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]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cc(C(=O)NCCCNC(=O)c4cc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5[C@H](OC5CCCCO5)N6C(=O)OCC=C)cn4C)n(C)c3)c(OC)cc2C(=O)N2CCC[C@H]2[C@@H]1OC1CCCCO1.
What is the InChIKey of prop-2-enyl (6S,6aS)-3-[4-[[5-[3-[[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]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is WXGAZWBCVOAWFK-WRHSSPBXSA-N. The full InChI is InChI=1S/C67H86N10O18/c1-7-28-92-66(84)76-48-38-54(52(86-5)36-44(48)62(82)74-26-13-18-46(74)64(76)94-58-22-9-11-30-90-58)88-32-15-20-56(78)70-42-34-50(72(3)40-42)60(80)68-24-17-25-69-61(81)51-35-43(41-73(51)4)71-57(79)21-16-33-89-55-39-49-45(37-53(55)87-6)63(83)75-27-14-19-47(75)65(77(49)67(85)93-29-8-2)95-59-23-10-12-31-91-59/h7-8,34-41,46-47,58-59,64-65H,1-2,9-33H2,3-6H3,(H,68,80)(H,69,81)(H,70,78)(H,71,79)/t46-,47-,58?,59?,64-,65-/m0/s1.
What are the key properties of prop-2-enyl (6S,6aS)-3-[4-[[5-[3-[[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]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
prop-2-enyl (6S,6aS)-3-[4-[[5-[3-[[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]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1319.48 g/mol, XLogP of 7.76, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6S,6aS)-3-[4-[[5-[3-[[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]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 58945294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).