6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C67H82N4O18S2 — CID 165004328

About 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 165004328) has the molecular formula C67H82N4O18S2 and a molecular weight of 1295.54 g/mol. Its IUPAC name is 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 165004328
• Molecular Formula: C67H82N4O18S2
• Molecular Weight: 1295.54 g/mol
• Exact Mass: 1294.51
• IUPAC Name: 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCCCCCC(=O)O)c(OC)cc2C(=O)N2CC=C(c3ccsc3)C[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCCCCCC(=O)OC)c(OC)cc2C(=O)N2CC=C(c3ccsc3)C[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C34H42N2O9S.C33H40N2O9S/c1-4-15-44-34(39)36-26-21-29(42-16-8-5-6-10-30(37)41-3)28(40-2)20-25(26)32(38)35-14-12-23(24-13-18-46-22-24)19-27(35)33(36)45-31-11-7-9-17-43-31;1-3-14-43-33(39)35-25-20-28(41-15-7-4-5-9-29(36)37)27(40-2)19-24(25)31(38)34-13-11-22(23-12-17-45-21-23)18-26(34)32(35)44-30-10-6-8-16-42-30/h4,12-13,18,20-22,27,31,33H,1,5-11,14-17,19H2,2-3H3;3,11-12,17,19-21,26,30,32H,1,4-10,13-16,18H2,2H3,(H,36,37)/t27-,31?,33?;26-,30?,32?/m00/s1
• InChIKey: ISQHOYYWLPMUIA-YPWDNTQLSA-N
• XLogP: 12.27
• TPSA: 237.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.54
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 165004328) is 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCCCC(=O)O)c(OC)cc2C(=O)N2CC=C(c3ccsc3)C[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCCCCCC(=O)OC)c(OC)cc2C(=O)N2CC=C(c3ccsc3)C[C@H]2C1OC1CCCCO1.

What is the InChIKey of 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is ISQHOYYWLPMUIA-YPWDNTQLSA-N. The full InChI is InChI=1S/C34H42N2O9S.C33H40N2O9S/c1-4-15-44-34(39)36-26-21-29(42-16-8-5-6-10-30(37)41-3)28(40-2)20-25(26)32(38)35-14-12-23(24-13-18-46-22-24)19-27(35)33(36)45-31-11-7-9-17-43-31;1-3-14-43-33(39)35-25-20-28(41-15-7-4-5-9-29(36)37)27(40-2)19-24(25)31(38)34-13-11-22(23-12-17-45-21-23)18-26(34)32(35)44-30-10-6-8-16-42-30/h4,12-13,18,20-22,27,31,33H,1,5-11,14-17,19H2,2-3H3;3,11-12,17,19-21,26,30,32H,1,4-10,13-16,18H2,2H3,(H,36,37)/t27-,31?,33?;26-,30?,32?/m00/s1.

What are the key properties of 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1295.54 g/mol, XLogP of 12.27, 26 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 165004328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).