4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid

C24H23N3O6 — CID 11941533

About 4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid

4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid (PubChem CID 11941533) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is 4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid
• PubChem CID: 11941533
• Molecular Formula: C24H23N3O6
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.16
• IUPAC Name: 4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)N[C@H]1CCN2C(=O)c3cc(/C=C/c4ccc(O)cc4)ccc3NC(=O)[C@H]12
• InChI: InChI=1S/C24H23N3O6/c28-16-6-3-14(4-7-16)1-2-15-5-8-18-17(13-15)24(33)27-12-11-19(22(27)23(32)26-18)25-20(29)9-10-21(30)31/h1-8,13,19,22,28H,9-12H2,(H,25,29)(H,26,32)(H,30,31)/b2-1+/t19-,22-/m0/s1
• InChIKey: UQRCFAVJSQVFIU-ZMMOYELXSA-N
• XLogP: 2.08
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid (CID 11941533) is 4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@H]1CCN2C(=O)c3cc(/C=C/c4ccc(O)cc4)ccc3NC(=O)[C@H]12.

What is the InChIKey of 4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid?

The InChIKey is UQRCFAVJSQVFIU-ZMMOYELXSA-N. The full InChI is InChI=1S/C24H23N3O6/c28-16-6-3-14(4-7-16)1-2-15-5-8-18-17(13-15)24(33)27-12-11-19(22(27)23(32)26-18)25-20(29)9-10-21(30)31/h1-8,13,19,22,28H,9-12H2,(H,25,29)(H,26,32)(H,30,31)/b2-1+/t19-,22-/m0/s1.

What are the key properties of 4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid?

4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid has a molecular weight of 449.46 g/mol, XLogP of 2.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11941533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).