(2S)-1-[4-[4-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-2-amino-5-methoxybenzoyl]pyrrolidine-2-carbaldehyde

C30H38N4O7 — CID 87591367

About (2S)-1-[4-[4-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-2-amino-5-methoxybenzoyl]pyrrolidine-2-carbaldehyde

(2S)-1-[4-[4-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-2-amino-5-methoxybenzoyl]pyrrolidine-2-carbaldehyde (PubChem CID 87591367) has the molecular formula C30H38N4O7 and a molecular weight of 566.66 g/mol. Its IUPAC name is (2S)-1-[4-[4-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-2-amino-5-methoxybenzoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

• Compound Name: (2S)-1-[4-[4-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-2-amino-5-methoxybenzoyl]pyrrolidine-2-carbaldehyde
• PubChem CID: 87591367
• Molecular Formula: C30H38N4O7
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.27
• IUPAC Name: (2S)-1-[4-[4-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-2-amino-5-methoxybenzoyl]pyrrolidine-2-carbaldehyde
• SMILES: COc1cc(C(=O)N2CCC[C@H]2C=O)c(N)cc1OCCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1CN2
• InChI: InChI=1S/C30H38N4O7/c1-38-25-13-21(29(36)34-10-6-8-20(34)18-35)23(31)15-27(25)40-11-3-4-12-41-28-16-24-22(14-26(28)39-2)30(37)33-9-5-7-19(33)17-32-24/h13-16,18-20,32H,3-12,17,31H2,1-2H3/t19-,20-/m0/s1
• InChIKey: SXJUGYUSQRFNIV-PMACEKPBSA-N
• XLogP: 3.36
• TPSA: 132.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-2-amino-5-methoxybenzoyl]pyrrolidine-2-carbaldehyde?

The IUPAC name of (2S)-1-[4-[4-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-2-amino-5-methoxybenzoyl]pyrrolidine-2-carbaldehyde (CID 87591367) is (2S)-1-[4-[4-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-2-amino-5-methoxybenzoyl]pyrrolidine-2-carbaldehyde.

What is the SMILES notation for (2S)-1-[4-[4-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-2-amino-5-methoxybenzoyl]pyrrolidine-2-carbaldehyde?

The canonical SMILES for (2S)-1-[4-[4-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-2-amino-5-methoxybenzoyl]pyrrolidine-2-carbaldehyde is COc1cc(C(=O)N2CCC[C@H]2C=O)c(N)cc1OCCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1CN2.

What is the InChIKey of (2S)-1-[4-[4-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-2-amino-5-methoxybenzoyl]pyrrolidine-2-carbaldehyde?

The InChIKey is SXJUGYUSQRFNIV-PMACEKPBSA-N. The full InChI is InChI=1S/C30H38N4O7/c1-38-25-13-21(29(36)34-10-6-8-20(34)18-35)23(31)15-27(25)40-11-3-4-12-41-28-16-24-22(14-26(28)39-2)30(37)33-9-5-7-19(33)17-32-24/h13-16,18-20,32H,3-12,17,31H2,1-2H3/t19-,20-/m0/s1.

What are the key properties of (2S)-1-[4-[4-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-2-amino-5-methoxybenzoyl]pyrrolidine-2-carbaldehyde?

(2S)-1-[4-[4-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-2-amino-5-methoxybenzoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 566.66 g/mol, XLogP of 3.36, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[4-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-2-amino-5-methoxybenzoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 87591367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).