Methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate

C₃₃H₄₀N₄O₇ — CID 70081960

About Methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate

Methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate (PubChem CID 70081960) has the molecular formula C₃₃H₄₀N₄O₇ and a molecular weight of 604.70 g/mol. Its IUPAC name is methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate.

Molecular Properties

• Compound Name: Methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
• PubChem CID: 70081960
• Molecular Formula: C₃₃H₄₀N₄O₇
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.29
• IUPAC Name: methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
• SMILES: CCCCOC(=O)N(CCCOc1ccc2c(c1)CN(Cc1ccc(N)cc1)C(=O)[C@@H](CC(=O)OC)C2)c1cccc[n+]1[O-]
• InChI: InChI=1S/C33H40N4O7/c1-3-4-17-44-33(40)36(30-8-5-6-16-37(30)41)15-7-18-43-29-14-11-25-19-26(21-31(38)42-2)32(39)35(23-27(25)20-29)22-24-9-12-28(34)13-10-24/h5-6,8-14,16,20,26H,3-4,7,15,17-19,21-23,34H2,1-2H3/t26-/m1/s1
• InChIKey: IEAWMNPZNJPXIK-AREMUKBSSA-N
• XLogP: 4.38
• TPSA: 138.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?

The IUPAC name of Methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate (CID 70081960) is methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate.

What is the SMILES notation for Methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?

The canonical SMILES for Methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate is CCCCOC(=O)N(CCCOc1ccc2c(c1)CN(Cc1ccc(N)cc1)C(=O)[C@@H](CC(=O)OC)C2)c1cccc[n+]1[O-].

What is the InChIKey of Methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?

The InChIKey is IEAWMNPZNJPXIK-AREMUKBSSA-N. The full InChI is InChI=1S/C33H40N4O7/c1-3-4-17-44-33(40)36(30-8-5-6-16-37(30)41)15-7-18-43-29-14-11-25-19-26(21-31(38)42-2)32(39)35(23-27(25)20-29)22-24-9-12-28(34)13-10-24/h5-6,8-14,16,20,26H,3-4,7,15,17-19,21-23,34H2,1-2H3/t26-/m1/s1.

What are the key properties of Methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?

Methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate has a molecular weight of 604.70 g/mol, XLogP of 4.38, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate is sourced from PubChem (CID 70081960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 70081960 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.