(3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid

C34H38N2O12 — CID 67747549

About (3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid

(3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid (PubChem CID 67747549) has the molecular formula C34H38N2O12 and a molecular weight of 666.68 g/mol. Its IUPAC name is (3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid
• PubChem CID: 67747549
• Molecular Formula: C34H38N2O12
• Molecular Weight: 666.68 g/mol
• Exact Mass: 666.24
• IUPAC Name: (3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid
• SMILES: COCOc1ccc(OC)cc1C(=O)c1ccc(C(=O)O[C@@H]2CCCN(C(=O)O)C[C@H]2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
• InChI: InChI=1S/C34H38N2O12/c1-42-19-47-26-13-12-23(43-2)17-24(26)30(37)20-8-10-21(11-9-20)33(39)48-27-7-6-14-36(34(40)41)18-25(27)35-32(38)22-15-28(44-3)31(46-5)29(16-22)45-4/h8-13,15-17,25,27H,6-7,14,18-19H2,1-5H3,(H,35,38)(H,40,41)/t25-,27-/m1/s1
• InChIKey: RZVIICDPHVKBQK-XNMGPUDCSA-N
• XLogP: 4.03
• TPSA: 168.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.68
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid?

The IUPAC name of (3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid (CID 67747549) is (3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid.

What is the SMILES notation for (3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid?

The canonical SMILES for (3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid is COCOc1ccc(OC)cc1C(=O)c1ccc(C(=O)O[C@@H]2CCCN(C(=O)O)C[C@H]2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1.

What is the InChIKey of (3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid?

The InChIKey is RZVIICDPHVKBQK-XNMGPUDCSA-N. The full InChI is InChI=1S/C34H38N2O12/c1-42-19-47-26-13-12-23(43-2)17-24(26)30(37)20-8-10-21(11-9-20)33(39)48-27-7-6-14-36(34(40)41)18-25(27)35-32(38)22-15-28(44-3)31(46-5)29(16-22)45-4/h8-13,15-17,25,27H,6-7,14,18-19H2,1-5H3,(H,35,38)(H,40,41)/t25-,27-/m1/s1.

What are the key properties of (3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid?

(3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid has a molecular weight of 666.68 g/mol, XLogP of 4.03, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid is sourced from PubChem (CID 67747549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).