(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-N'-methoxy-4-methylidenepyrrolidine-2-carboximidamide

C34H42N6O7 — CID 155204781

About (2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-N'-methoxy-4-methylidenepyrrolidine-2-carboximidamide

(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-N'-methoxy-4-methylidenepyrrolidine-2-carboximidamide (PubChem CID 155204781) has the molecular formula C34H42N6O7 and a molecular weight of 646.75 g/mol. Its IUPAC name is (2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-N'-methoxy-4-methylidenepyrrolidine-2-carboximidamide.

Molecular Properties

• Compound Name: (2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-N'-methoxy-4-methylidenepyrrolidine-2-carboximidamide
• PubChem CID: 155204781
• Molecular Formula: C34H42N6O7
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.31
• IUPAC Name: (2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-N'-methoxy-4-methylidenepyrrolidine-2-carboximidamide
• SMILES: C=C1C[C@H]2C=Nc3cc(OCCCCCOc4cc(N)c(C(=O)N5CC(=C)C[C@H]5/C(N)=N/OC)cc4OC)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C34H42N6O7/c1-20-11-22-17-37-26-16-31(29(44-4)14-24(26)34(42)39(22)18-20)47-10-8-6-7-9-46-30-15-25(35)23(13-28(30)43-3)33(41)40-19-21(2)12-27(40)32(36)38-45-5/h13-17,22,27H,1-2,6-12,18-19,35H2,3-5H3,(H2,36,38)/t22-,27-/m0/s1
• InChIKey: BLGHJGQUWWTSAD-CUNXSJBXSA-N
• XLogP: 4.09
• TPSA: 163.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	4.09
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-N'-methoxy-4-methylidenepyrrolidine-2-carboximidamide?

The IUPAC name of (2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-N'-methoxy-4-methylidenepyrrolidine-2-carboximidamide (CID 155204781) is (2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-N'-methoxy-4-methylidenepyrrolidine-2-carboximidamide.

What is the SMILES notation for (2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-N'-methoxy-4-methylidenepyrrolidine-2-carboximidamide?

The canonical SMILES for (2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-N'-methoxy-4-methylidenepyrrolidine-2-carboximidamide is C=C1C[C@H]2C=Nc3cc(OCCCCCOc4cc(N)c(C(=O)N5CC(=C)C[C@H]5/C(N)=N/OC)cc4OC)c(OC)cc3C(=O)N2C1.

What is the InChIKey of (2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-N'-methoxy-4-methylidenepyrrolidine-2-carboximidamide?

The InChIKey is BLGHJGQUWWTSAD-CUNXSJBXSA-N. The full InChI is InChI=1S/C34H42N6O7/c1-20-11-22-17-37-26-16-31(29(44-4)14-24(26)34(42)39(22)18-20)47-10-8-6-7-9-46-30-15-25(35)23(13-28(30)43-3)33(41)40-19-21(2)12-27(40)32(36)38-45-5/h13-17,22,27H,1-2,6-12,18-19,35H2,3-5H3,(H2,36,38)/t22-,27-/m0/s1.

What are the key properties of (2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-N'-methoxy-4-methylidenepyrrolidine-2-carboximidamide?

(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-N'-methoxy-4-methylidenepyrrolidine-2-carboximidamide has a molecular weight of 646.75 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-N'-methoxy-4-methylidenepyrrolidine-2-carboximidamide is sourced from PubChem (CID 155204781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).