prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C49H71N5O12Si — CID 171854065

About prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 171854065) has the molecular formula C49H71N5O12Si and a molecular weight of 950.22 g/mol. Its IUPAC name is prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 171854065
• Molecular Formula: C49H71N5O12Si
• Molecular Weight: 950.22 g/mol
• Exact Mass: 949.49
• IUPAC Name: prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3CN4C(=O)[C@H](C)NC(=O)OC(C)(C)C)c(OC)cc2C(=O)N2CCC[C@H]2C1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C49H71N5O12Si/c1-13-23-64-47(59)54-37-29-41(39(61-10)27-34(37)44(57)52-22-18-20-35(52)45(54)66-67(11,12)49(6,7)8)63-25-16-14-15-24-62-40-28-36-33(26-38(40)60-9)43(56)51-21-17-19-32(51)30-53(36)42(55)31(2)50-46(58)65-48(3,4)5/h13,26-29,31-32,35,45H,1,14-25,30H2,2-12H3,(H,50,58)/t31-,32-,35-,45?/m0/s1
• InChIKey: HYEAXHWCOXVHNG-MVLQHYCGSA-N
• XLogP: 8.29
• TPSA: 174.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.22
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-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 (6aS)-3-[5-[[(6aS)-2-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 171854065) is prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-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 (6aS)-3-[5-[[(6aS)-2-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-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 (6aS)-3-[5-[[(6aS)-2-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3CN4C(=O)[C@H](C)NC(=O)OC(C)(C)C)c(OC)cc2C(=O)N2CCC[C@H]2C1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is HYEAXHWCOXVHNG-MVLQHYCGSA-N. The full InChI is InChI=1S/C49H71N5O12Si/c1-13-23-64-47(59)54-37-29-41(39(61-10)27-34(37)44(57)52-22-18-20-35(52)45(54)66-67(11,12)49(6,7)8)63-25-16-14-15-24-62-40-28-36-33(26-38(40)60-9)43(56)51-21-17-19-32(51)30-53(36)42(55)31(2)50-46(58)65-48(3,4)5/h13,26-29,31-32,35,45H,1,14-25,30H2,2-12H3,(H,50,58)/t31-,32-,35-,45?/m0/s1.

What are the key properties of prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 950.22 g/mol, XLogP of 8.29, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 171854065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).