4-[6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carboxylic acid

C35H46N4O10 — CID 126640047

About 4-[6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carboxylic acid

4-[6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carboxylic acid (PubChem CID 126640047) has the molecular formula C35H46N4O10 and a molecular weight of 682.77 g/mol. Its IUPAC name is 4-[6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carboxylic acid
• PubChem CID: 126640047
• Molecular Formula: C35H46N4O10
• Molecular Weight: 682.77 g/mol
• Exact Mass: 682.32
• IUPAC Name: 4-[6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carboxylic acid
• SMILES: C=CCOC(=O)N1c2cc(OCCCCCC(=O)Nc3cc(C(=O)O)n(C)c3)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C35H46N4O10/c1-4-16-48-35(44)39-26-21-29(46-17-10-5-6-13-30(40)36-23-19-27(34(42)43)37(2)22-23)28(45-3)20-24(26)32(41)38-15-9-7-12-25(38)33(39)49-31-14-8-11-18-47-31/h4,19-22,25,31,33H,1,5-18H2,2-3H3,(H,36,40)(H,42,43)/t25-,31?,33?/m0/s1
• InChIKey: ZVDDBTYGUHZDOT-NXWGZBBASA-N
• XLogP: 5.32
• TPSA: 158.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.77
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carboxylic acid?

The IUPAC name of 4-[6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carboxylic acid (CID 126640047) is 4-[6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carboxylic acid.

What is the SMILES notation for 4-[6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carboxylic acid?

The canonical SMILES for 4-[6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carboxylic acid is C=CCOC(=O)N1c2cc(OCCCCCC(=O)Nc3cc(C(=O)O)n(C)c3)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.

What is the InChIKey of 4-[6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carboxylic acid?

The InChIKey is ZVDDBTYGUHZDOT-NXWGZBBASA-N. The full InChI is InChI=1S/C35H46N4O10/c1-4-16-48-35(44)39-26-21-29(46-17-10-5-6-13-30(40)36-23-19-27(34(42)43)37(2)22-23)28(45-3)20-24(26)32(41)38-15-9-7-12-25(38)33(39)49-31-14-8-11-18-47-31/h4,19-22,25,31,33H,1,5-18H2,2-3H3,(H,36,40)(H,42,43)/t25-,31?,33?/m0/s1.

What are the key properties of 4-[6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carboxylic acid?

4-[6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 682.77 g/mol, XLogP of 5.32, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 126640047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).