methyl 3-amino-4-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrole-2-carboxylate

C22H26N4O6 — CID 168548328

About methyl 3-amino-4-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrole-2-carboxylate (PubChem CID 168548328) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-amino-4-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrole-2-carboxylate
• PubChem CID: 168548328
• Molecular Formula: C22H26N4O6
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.19
• IUPAC Name: methyl 3-amino-4-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrole-2-carboxylate
• SMILES: COC(=O)c1c(N)c(C#N)cn1-c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc1
• InChI: InChI=1S/C22H26N4O6/c1-22(2,3)32-21(29)25-16(19(27)30-4)10-13-6-8-15(9-7-13)26-12-14(11-23)17(24)18(26)20(28)31-5/h6-9,12,16H,10,24H2,1-5H3,(H,25,29)
• InChIKey: AVQUUQWNQNJKKH-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 145.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrole-2-carboxylate?

The IUPAC name of methyl 3-amino-4-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrole-2-carboxylate (CID 168548328) is methyl 3-amino-4-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrole-2-carboxylate.

What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrole-2-carboxylate?

The canonical SMILES for methyl 3-amino-4-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc1.

What is the InChIKey of methyl 3-amino-4-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrole-2-carboxylate?

The InChIKey is AVQUUQWNQNJKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-22(2,3)32-21(29)25-16(19(27)30-4)10-13-6-8-15(9-7-13)26-12-14(11-23)17(24)18(26)20(28)31-5/h6-9,12,16H,10,24H2,1-5H3,(H,25,29).

What are the key properties of methyl 3-amino-4-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrole-2-carboxylate?

methyl 3-amino-4-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 442.47 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-amino-4-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168548328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).