[4-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] 4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoate

C35H40N2O12 — CID 70285378

About [4-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] 4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoate

[4-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] 4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoate (PubChem CID 70285378) has the molecular formula C35H40N2O12 and a molecular weight of 680.71 g/mol. Its IUPAC name is [4-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] 4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoate.

Molecular Properties

• Compound Name: [4-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] 4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoate
• PubChem CID: 70285378
• Molecular Formula: C35H40N2O12
• Molecular Weight: 680.71 g/mol
• Exact Mass: 680.26
• IUPAC Name: [4-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] 4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoate
• SMILES: COCOc1ccc(C(=O)NC2CN(OC(=O)OC(C)(C)C)CC2OC(=O)c2ccc(C(=O)c3cc(OC)ccc3OCOC)cc2)cc1
• InChI: InChI=1S/C35H40N2O12/c1-35(2,3)48-34(41)49-37-18-28(36-32(39)23-11-13-25(14-12-23)45-20-42-4)30(19-37)47-33(40)24-9-7-22(8-10-24)31(38)27-17-26(44-6)15-16-29(27)46-21-43-5/h7-17,28,30H,18-21H2,1-6H3,(H,36,39)
• InChIKey: AUDZPKZWKGJJQU-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 157.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.71
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 [4-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] 4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoate?

The IUPAC name of [4-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] 4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoate (CID 70285378) is [4-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] 4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoate.

What is the SMILES notation for [4-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] 4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoate?

The canonical SMILES for [4-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] 4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoate is COCOc1ccc(C(=O)NC2CN(OC(=O)OC(C)(C)C)CC2OC(=O)c2ccc(C(=O)c3cc(OC)ccc3OCOC)cc2)cc1.

What is the InChIKey of [4-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] 4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoate?

The InChIKey is AUDZPKZWKGJJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O12/c1-35(2,3)48-34(41)49-37-18-28(36-32(39)23-11-13-25(14-12-23)45-20-42-4)30(19-37)47-33(40)24-9-7-22(8-10-24)31(38)27-17-26(44-6)15-16-29(27)46-21-43-5/h7-17,28,30H,18-21H2,1-6H3,(H,36,39).

What are the key properties of [4-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] 4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoate?

[4-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] 4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoate has a molecular weight of 680.71 g/mol, XLogP of 4.40, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] 4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoate is sourced from PubChem (CID 70285378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).