methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate

C32H40N4O7 — CID 23595457

About methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate

methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate (PubChem CID 23595457) has the molecular formula C32H40N4O7 and a molecular weight of 592.69 g/mol. Its IUPAC name is methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
• PubChem CID: 23595457
• Molecular Formula: C32H40N4O7
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.29
• IUPAC Name: methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
• SMILES: COC(=O)C1CC(Oc2nc(-c3ccccc3)nc3ccc(OC)cc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C32H40N4O7/c1-31(2,3)25(34-30(39)43-32(4,5)6)28(37)36-18-21(17-24(36)29(38)41-8)42-27-22-16-20(40-7)14-15-23(22)33-26(35-27)19-12-10-9-11-13-19/h9-16,21,24-25H,17-18H2,1-8H3,(H,34,39)
• InChIKey: PBCIFWQPIRSUFI-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate?

The IUPAC name of methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate (CID 23595457) is methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate.

What is the SMILES notation for methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate?

The canonical SMILES for methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2nc(-c3ccccc3)nc3ccc(OC)cc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate?

The InChIKey is PBCIFWQPIRSUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O7/c1-31(2,3)25(34-30(39)43-32(4,5)6)28(37)36-18-21(17-24(36)29(38)41-8)42-27-22-16-20(40-7)14-15-23(22)33-26(35-27)19-12-10-9-11-13-19/h9-16,21,24-25H,17-18H2,1-8H3,(H,34,39).

What are the key properties of methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate?

methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate has a molecular weight of 592.69 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 23595457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).