7-[(3R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C26H27FN4O4 — CID 14555596

About 7-[(3R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[(3R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 14555596) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is 7-[(3R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 14555596
• Molecular Formula: C26H27FN4O4
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.20
• IUPAC Name: 7-[(3R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
• InChI: InChI=1S/C26H27FN4O4/c27-20-11-18-22(31(17-6-7-17)14-19(24(18)32)26(34)35)12-23(20)30-9-8-16(13-30)29-25(33)21(28)10-15-4-2-1-3-5-15/h1-5,11-12,14,16-17,21H,6-10,13,28H2,(H,29,33)(H,34,35)/t16-,21+/m1/s1
• InChIKey: CDERNOZMHFQZMP-IERDGZPVSA-N
• XLogP: 2.44
• TPSA: 117.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(3R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 14555596) is 7-[(3R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(3R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(3R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.

What is the InChIKey of 7-[(3R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is CDERNOZMHFQZMP-IERDGZPVSA-N. The full InChI is InChI=1S/C26H27FN4O4/c27-20-11-18-22(31(17-6-7-17)14-19(24(18)32)26(34)35)12-23(20)30-9-8-16(13-30)29-25(33)21(28)10-15-4-2-1-3-5-15/h1-5,11-12,14,16-17,21H,6-10,13,28H2,(H,29,33)(H,34,35)/t16-,21+/m1/s1.

What are the key properties of 7-[(3R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[(3R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 478.52 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14555596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).