(2R)-1-[3-[4-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid

C30H23ClN6O5 — CID 90315941

About (2R)-1-[3-[4-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid

(2R)-1-[3-[4-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 90315941) has the molecular formula C30H23ClN6O5 and a molecular weight of 583.00 g/mol. Its IUPAC name is (2R)-1-[3-[4-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[3-[4-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 90315941
• Molecular Formula: C30H23ClN6O5
• Molecular Weight: 583.00 g/mol
• Exact Mass: 582.14
• IUPAC Name: (2R)-1-[3-[4-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(NNCl)c1cc(-c2ccc(-c3ccc(-c4cc(C(=O)N5CCC[C@@H]5C(=O)O)on4)cc3)cc2)nc2ccncc12
• InChI: InChI=1S/C30H23ClN6O5/c31-36-34-28(38)21-14-24(33-23-11-12-32-16-22(21)23)19-7-3-17(4-8-19)18-5-9-20(10-6-18)25-15-27(42-35-25)29(39)37-13-1-2-26(37)30(40)41/h3-12,14-16,26,36H,1-2,13H2,(H,34,38)(H,40,41)/t26-/m1/s1
• InChIKey: ONGQUXOCLHUGJX-AREMUKBSSA-N
• XLogP: 4.70
• TPSA: 150.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.00
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[3-[4-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid (CID 90315941) is (2R)-1-[3-[4-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[3-[4-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[3-[4-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid is O=C(NNCl)c1cc(-c2ccc(-c3ccc(-c4cc(C(=O)N5CCC[C@@H]5C(=O)O)on4)cc3)cc2)nc2ccncc12.

What is the InChIKey of (2R)-1-[3-[4-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ONGQUXOCLHUGJX-AREMUKBSSA-N. The full InChI is InChI=1S/C30H23ClN6O5/c31-36-34-28(38)21-14-24(33-23-11-12-32-16-22(21)23)19-7-3-17(4-8-19)18-5-9-20(10-6-18)25-15-27(42-35-25)29(39)37-13-1-2-26(37)30(40)41/h3-12,14-16,26,36H,1-2,13H2,(H,34,38)(H,40,41)/t26-/m1/s1.

What are the key properties of (2R)-1-[3-[4-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[3-[4-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 583.00 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[3-[4-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90315941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).