5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid

C33H34N2O8 — CID 101111493

About 5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid

5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid (PubChem CID 101111493) has the molecular formula C33H34N2O8 and a molecular weight of 586.64 g/mol. Its IUPAC name is 5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid
• PubChem CID: 101111493
• Molecular Formula: C33H34N2O8
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.23
• IUPAC Name: 5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid
• SMILES: COc1cc2c(cc1OCCCCC(=O)O)N(C(=O)OCC1c3ccccc3-c3ccccc31)C(O)[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C33H34N2O8/c1-41-28-17-24-27(18-29(28)42-16-7-6-14-30(36)37)35(32(39)26-13-8-15-34(26)31(24)38)33(40)43-19-25-22-11-4-2-9-20(22)21-10-3-5-12-23(21)25/h2-5,9-12,17-18,25-26,32,39H,6-8,13-16,19H2,1H3,(H,36,37)/t26-,32?/m0/s1
• InChIKey: HZTZRHDSHQQLIG-RNWYOQHESA-N
• XLogP: 5.02
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid?

The IUPAC name of 5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid (CID 101111493) is 5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid.

What is the SMILES notation for 5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid?

The canonical SMILES for 5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid is COc1cc2c(cc1OCCCCC(=O)O)N(C(=O)OCC1c3ccccc3-c3ccccc31)C(O)[C@@H]1CCCN1C2=O.

What is the InChIKey of 5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid?

The InChIKey is HZTZRHDSHQQLIG-RNWYOQHESA-N. The full InChI is InChI=1S/C33H34N2O8/c1-41-28-17-24-27(18-29(28)42-16-7-6-14-30(36)37)35(32(39)26-13-8-15-34(26)31(24)38)33(40)43-19-25-22-11-4-2-9-20(22)21-10-3-5-12-23(21)25/h2-5,9-12,17-18,25-26,32,39H,6-8,13-16,19H2,1H3,(H,36,37)/t26-,32?/m0/s1.

What are the key properties of 5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid?

5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid has a molecular weight of 586.64 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid is sourced from PubChem (CID 101111493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).