methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate

C38H49N3O9 — CID 46853429

About methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate

methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate (PubChem CID 46853429) has the molecular formula C38H49N3O9 and a molecular weight of 691.82 g/mol. Its IUPAC name is methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate
• PubChem CID: 46853429
• Molecular Formula: C38H49N3O9
• Molecular Weight: 691.82 g/mol
• Exact Mass: 691.35
• IUPAC Name: methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate
• SMILES: CCC(C)Oc1cc(C(=O)OC)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)OC(C)(C)C)c(OC(C)C)c2)c(OCC(C)C)c1
• InChI: InChI=1S/C38H49N3O9/c1-11-24(6)49-33-20-27(36(44)46-10)14-17-29(33)40-34(42)25-12-15-28(31(18-25)47-21-22(2)3)39-35(43)26-13-16-30(32(19-26)48-23(4)5)41-37(45)50-38(7,8)9/h12-20,22-24H,11,21H2,1-10H3,(H,39,43)(H,40,42)(H,41,45)
• InChIKey: FWIDRZIMRYFGAX-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 150.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.82
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate?

The IUPAC name of methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate (CID 46853429) is methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate.

What is the SMILES notation for methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate?

The canonical SMILES for methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate is CCC(C)Oc1cc(C(=O)OC)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)OC(C)(C)C)c(OC(C)C)c2)c(OCC(C)C)c1.

What is the InChIKey of methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate?

The InChIKey is FWIDRZIMRYFGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O9/c1-11-24(6)49-33-20-27(36(44)46-10)14-17-29(33)40-34(42)25-12-15-28(31(18-25)47-21-22(2)3)39-35(43)26-13-16-30(32(19-26)48-23(4)5)41-37(45)50-38(7,8)9/h12-20,22-24H,11,21H2,1-10H3,(H,39,43)(H,40,42)(H,41,45).

What are the key properties of methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate?

methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate has a molecular weight of 691.82 g/mol, XLogP of 8.32, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate is sourced from PubChem (CID 46853429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).