dimethyl 6-amino-5-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C31H34N4O8 — CID 168643762

About dimethyl 6-amino-5-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643762) has the molecular formula C31H34N4O8 and a molecular weight of 590.63 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6-amino-5-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 168643762
• Molecular Formula: C31H34N4O8
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.24
• IUPAC Name: dimethyl 6-amino-5-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc2)C(N)=C(C#N)C1c1ccccc1
• InChI: InChI=1S/C31H34N4O8/c1-31(2,3)43-30(39)34-22(27(36)40-4)16-18-12-14-20(15-13-18)35-25(29(38)42-6)24(28(37)41-5)23(21(17-32)26(35)33)19-10-8-7-9-11-19/h7-15,22-23H,16,33H2,1-6H3,(H,34,39)
• InChIKey: GJIUKZUWLZOSCF-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 170.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The IUPAC name of dimethyl 6-amino-5-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643762) is dimethyl 6-amino-5-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The canonical SMILES for dimethyl 6-amino-5-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc2)C(N)=C(C#N)C1c1ccccc1.

What is the InChIKey of dimethyl 6-amino-5-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The InChIKey is GJIUKZUWLZOSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O8/c1-31(2,3)43-30(39)34-22(27(36)40-4)16-18-12-14-20(15-13-18)35-25(29(38)42-6)24(28(37)41-5)23(21(17-32)26(35)33)19-10-8-7-9-11-19/h7-15,22-23H,16,33H2,1-6H3,(H,34,39).

What are the key properties of dimethyl 6-amino-5-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

dimethyl 6-amino-5-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 590.63 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 6-amino-5-cyano-1-[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).