dimethyl 5-[[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]carbamoyl]benzene-1,3-dicarboxylate

C76H76N12O24 — CID 139187343

About dimethyl 5-[[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]carbamoyl]benzene-1,3-dicarboxylate

dimethyl 5-[[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]carbamoyl]benzene-1,3-dicarboxylate (PubChem CID 139187343) has the molecular formula C76H76N12O24 and a molecular weight of 1541.50 g/mol. Its IUPAC name is dimethyl 5-[[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]carbamoyl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]carbamoyl]benzene-1,3-dicarboxylate
• PubChem CID: 139187343
• Molecular Formula: C76H76N12O24
• Molecular Weight: 1541.50 g/mol
• Exact Mass: 1540.51
• IUPAC Name: dimethyl 5-[[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]carbamoyl]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(C(=O)N[C@H](C)C(=O)Nc2ccccn2)cc(C(=O)OC)c1.COC(=O)c1cc(C(=O)N[C@H](C)C(=O)Nc2ccccn2)cc(C(=O)OC)c1.COC(=O)c1cc(C(=O)N[C@H](C)C(=O)Nc2ccccn2)cc(C(=O)OC)c1.COC(=O)c1cc(C(=O)N[C@H](C)C(=O)Nc2ccccn2)cc(C(=O)OC)c1
• InChI: InChI=1S/4C19H19N3O6/c4*1-11(16(23)22-15-6-4-5-7-20-15)21-17(24)12-8-13(18(25)27-2)10-14(9-12)19(26)28-3/h4*4-11H,1-3H3,(H,21,24)(H,20,22,23)/t4*11-/m1111/s1
• InChIKey: YKPNYRUFINDYAC-YGQJJGFNSA-N
• XLogP: 5.65
• TPSA: 494.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1541.50
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]carbamoyl]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]carbamoyl]benzene-1,3-dicarboxylate (CID 139187343) is dimethyl 5-[[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]carbamoyl]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]carbamoyl]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]carbamoyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)N[C@H](C)C(=O)Nc2ccccn2)cc(C(=O)OC)c1.COC(=O)c1cc(C(=O)N[C@H](C)C(=O)Nc2ccccn2)cc(C(=O)OC)c1.COC(=O)c1cc(C(=O)N[C@H](C)C(=O)Nc2ccccn2)cc(C(=O)OC)c1.COC(=O)c1cc(C(=O)N[C@H](C)C(=O)Nc2ccccn2)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]carbamoyl]benzene-1,3-dicarboxylate?

The InChIKey is YKPNYRUFINDYAC-YGQJJGFNSA-N. The full InChI is InChI=1S/4C19H19N3O6/c4*1-11(16(23)22-15-6-4-5-7-20-15)21-17(24)12-8-13(18(25)27-2)10-14(9-12)19(26)28-3/h4*4-11H,1-3H3,(H,21,24)(H,20,22,23)/t4*11-/m1111/s1.

What are the key properties of dimethyl 5-[[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]carbamoyl]benzene-1,3-dicarboxylate?

dimethyl 5-[[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]carbamoyl]benzene-1,3-dicarboxylate has a molecular weight of 1541.50 g/mol, XLogP of 5.65, 24 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]carbamoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 139187343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).