(2S)-2-[[(1S)-5-[(6-borono-4-fluoroquinolin-2-yl)-methylamino]-1-carboxy-5-oxopentyl]carbamoylamino]pentanedioic acid

C22H26BFN4O10 — CID 177246775

About (2S)-2-[[(1S)-5-[(6-borono-4-fluoroquinolin-2-yl)-methylamino]-1-carboxy-5-oxopentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[(6-borono-4-fluoroquinolin-2-yl)-methylamino]-1-carboxy-5-oxopentyl]carbamoylamino]pentanedioic acid (PubChem CID 177246775) has the molecular formula C22H26BFN4O10 and a molecular weight of 536.28 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[(6-borono-4-fluoroquinolin-2-yl)-methylamino]-1-carboxy-5-oxopentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[(6-borono-4-fluoroquinolin-2-yl)-methylamino]-1-carboxy-5-oxopentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 177246775
• Molecular Formula: C22H26BFN4O10
• Molecular Weight: 536.28 g/mol
• Exact Mass: 536.17
• IUPAC Name: (2S)-2-[[(1S)-5-[(6-borono-4-fluoroquinolin-2-yl)-methylamino]-1-carboxy-5-oxopentyl]carbamoylamino]pentanedioic acid
• SMILES: CN(C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1cc(F)c2cc(B(O)O)ccc2n1
• InChI: InChI=1S/C22H26BFN4O10/c1-28(17-10-13(24)12-9-11(23(37)38)5-6-14(12)25-17)18(29)4-2-3-15(20(32)33)26-22(36)27-16(21(34)35)7-8-19(30)31/h5-6,9-10,15-16,37-38H,2-4,7-8H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H2,26,27,36)/t15-,16-/m0/s1
• InChIKey: LRJRIVCYUATGDH-HOTGVXAUSA-N
• XLogP: -0.74
• TPSA: 226.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.28
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[(6-borono-4-fluoroquinolin-2-yl)-methylamino]-1-carboxy-5-oxopentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-5-[(6-borono-4-fluoroquinolin-2-yl)-methylamino]-1-carboxy-5-oxopentyl]carbamoylamino]pentanedioic acid (CID 177246775) is (2S)-2-[[(1S)-5-[(6-borono-4-fluoroquinolin-2-yl)-methylamino]-1-carboxy-5-oxopentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-5-[(6-borono-4-fluoroquinolin-2-yl)-methylamino]-1-carboxy-5-oxopentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-5-[(6-borono-4-fluoroquinolin-2-yl)-methylamino]-1-carboxy-5-oxopentyl]carbamoylamino]pentanedioic acid is CN(C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1cc(F)c2cc(B(O)O)ccc2n1.

What is the InChIKey of (2S)-2-[[(1S)-5-[(6-borono-4-fluoroquinolin-2-yl)-methylamino]-1-carboxy-5-oxopentyl]carbamoylamino]pentanedioic acid?

The InChIKey is LRJRIVCYUATGDH-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H26BFN4O10/c1-28(17-10-13(24)12-9-11(23(37)38)5-6-14(12)25-17)18(29)4-2-3-15(20(32)33)26-22(36)27-16(21(34)35)7-8-19(30)31/h5-6,9-10,15-16,37-38H,2-4,7-8H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H2,26,27,36)/t15-,16-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-[(6-borono-4-fluoroquinolin-2-yl)-methylamino]-1-carboxy-5-oxopentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-5-[(6-borono-4-fluoroquinolin-2-yl)-methylamino]-1-carboxy-5-oxopentyl]carbamoylamino]pentanedioic acid has a molecular weight of 536.28 g/mol, XLogP of -0.74, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[(6-borono-4-fluoroquinolin-2-yl)-methylamino]-1-carboxy-5-oxopentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 177246775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).