[(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[3-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate

C40H48N2O11 — CID 70287014

About [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[3-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate

[(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[3-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate (PubChem CID 70287014) has the molecular formula C40H48N2O11 and a molecular weight of 732.83 g/mol. Its IUPAC name is [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[3-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate.

Molecular Properties

• Compound Name: [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[3-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate
• PubChem CID: 70287014
• Molecular Formula: C40H48N2O11
• Molecular Weight: 732.83 g/mol
• Exact Mass: 732.33
• IUPAC Name: [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[3-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate
• SMILES: COCOc1ccc(C(=O)N[C@@H]2CN(OC(=O)OC(C)(C)C)CCC[C@H]2OC(=O)c2ccc(C(=O)c3cc4c(cc3OCOC)CCCC4)cc2)cc1
• InChI: InChI=1S/C40H48N2O11/c1-40(2,3)52-39(46)53-42-20-8-11-34(33(23-42)41-37(44)27-16-18-31(19-17-27)49-24-47-4)51-38(45)28-14-12-26(13-15-28)36(43)32-21-29-9-6-7-10-30(29)22-35(32)50-25-48-5/h12-19,21-22,33-34H,6-11,20,23-25H2,1-5H3,(H,41,44)/t33-,34-/m1/s1
• InChIKey: OAVQKGGICUUSKA-KKLWWLSJSA-N
• XLogP: 6.05
• TPSA: 148.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.83
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[3-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate?

The IUPAC name of [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[3-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate (CID 70287014) is [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[3-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate.

What is the SMILES notation for [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[3-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate?

The canonical SMILES for [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[3-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate is COCOc1ccc(C(=O)N[C@@H]2CN(OC(=O)OC(C)(C)C)CCC[C@H]2OC(=O)c2ccc(C(=O)c3cc4c(cc3OCOC)CCCC4)cc2)cc1.

What is the InChIKey of [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[3-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate?

The InChIKey is OAVQKGGICUUSKA-KKLWWLSJSA-N. The full InChI is InChI=1S/C40H48N2O11/c1-40(2,3)52-39(46)53-42-20-8-11-34(33(23-42)41-37(44)27-16-18-31(19-17-27)49-24-47-4)51-38(45)28-14-12-26(13-15-28)36(43)32-21-29-9-6-7-10-30(29)22-35(32)50-25-48-5/h12-19,21-22,33-34H,6-11,20,23-25H2,1-5H3,(H,41,44)/t33-,34-/m1/s1.

What are the key properties of [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[3-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate?

[(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[3-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate has a molecular weight of 732.83 g/mol, XLogP of 6.05, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[3-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate is sourced from PubChem (CID 70287014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).