4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid

C27H36N2O8 — CID 118055478

About 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid

4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid (PubChem CID 118055478) has the molecular formula C27H36N2O8 and a molecular weight of 516.59 g/mol. Its IUPAC name is 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
• PubChem CID: 118055478
• Molecular Formula: C27H36N2O8
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.25
• IUPAC Name: 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
• SMILES: C=CCCC(=O)N1c2cc(OCCCC(=O)O)c(OC)cc2C(=O)N2CCC[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C27H36N2O8/c1-3-4-10-23(30)29-20-17-22(35-15-8-11-24(31)32)21(34-2)16-18(20)26(33)28-13-7-9-19(28)27(29)37-25-12-5-6-14-36-25/h3,16-17,19,25,27H,1,4-15H2,2H3,(H,31,32)/t19-,25?,27?/m0/s1
• InChIKey: MTWYSONUYBZODE-ZKOIANSBSA-N
• XLogP: 3.73
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?

The IUPAC name of 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid (CID 118055478) is 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid.

What is the SMILES notation for 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?

The canonical SMILES for 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid is C=CCCC(=O)N1c2cc(OCCCC(=O)O)c(OC)cc2C(=O)N2CCC[C@H]2C1OC1CCCCO1.

What is the InChIKey of 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?

The InChIKey is MTWYSONUYBZODE-ZKOIANSBSA-N. The full InChI is InChI=1S/C27H36N2O8/c1-3-4-10-23(30)29-20-17-22(35-15-8-11-24(31)32)21(34-2)16-18(20)26(33)28-13-7-9-19(28)27(29)37-25-12-5-6-14-36-25/h3,16-17,19,25,27H,1,4-15H2,2H3,(H,31,32)/t19-,25?,27?/m0/s1.

What are the key properties of 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?

4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid has a molecular weight of 516.59 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid is sourced from PubChem (CID 118055478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).