(3S)-3-[(5-fluoro-2-pyridinyl)carbamoyl]-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-1-carboxylic acid

C26H32FN5O6 — CID 88923317

About (3S)-3-[(5-fluoro-2-pyridinyl)carbamoyl]-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-1-carboxylic acid

(3S)-3-[(5-fluoro-2-pyridinyl)carbamoyl]-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-1-carboxylic acid (PubChem CID 88923317) has the molecular formula C26H32FN5O6 and a molecular weight of 529.57 g/mol. Its IUPAC name is (3S)-3-[(5-fluoro-2-pyridinyl)carbamoyl]-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[(5-fluoro-2-pyridinyl)carbamoyl]-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-1-carboxylic acid
• PubChem CID: 88923317
• Molecular Formula: C26H32FN5O6
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.23
• IUPAC Name: (3S)-3-[(5-fluoro-2-pyridinyl)carbamoyl]-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-1-carboxylic acid
• SMILES: CCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)N1[C@H](C(=O)Nc2ccc(F)cn2)CCN1C(=O)O
• InChI: InChI=1S/C26H32FN5O6/c1-2-3-5-10-20(16-30(18-33)38-17-19-8-6-4-7-9-19)25(35)32-22(13-14-31(32)26(36)37)24(34)29-23-12-11-21(27)15-28-23/h4,6-9,11-12,15,18,20,22H,2-3,5,10,13-14,16-17H2,1H3,(H,36,37)(H,28,29,34)/t20-,22+/m1/s1
• InChIKey: ZZEMPNUKTJPXLV-IRLDBZIGSA-N
• XLogP: 3.44
• TPSA: 132.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-fluoro-2-pyridinyl)carbamoyl]-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-1-carboxylic acid?

The IUPAC name of (3S)-3-[(5-fluoro-2-pyridinyl)carbamoyl]-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-1-carboxylic acid (CID 88923317) is (3S)-3-[(5-fluoro-2-pyridinyl)carbamoyl]-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[(5-fluoro-2-pyridinyl)carbamoyl]-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-1-carboxylic acid?

The canonical SMILES for (3S)-3-[(5-fluoro-2-pyridinyl)carbamoyl]-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-1-carboxylic acid is CCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)N1[C@H](C(=O)Nc2ccc(F)cn2)CCN1C(=O)O.

What is the InChIKey of (3S)-3-[(5-fluoro-2-pyridinyl)carbamoyl]-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-1-carboxylic acid?

The InChIKey is ZZEMPNUKTJPXLV-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H32FN5O6/c1-2-3-5-10-20(16-30(18-33)38-17-19-8-6-4-7-9-19)25(35)32-22(13-14-31(32)26(36)37)24(34)29-23-12-11-21(27)15-28-23/h4,6-9,11-12,15,18,20,22H,2-3,5,10,13-14,16-17H2,1H3,(H,36,37)(H,28,29,34)/t20-,22+/m1/s1.

What are the key properties of (3S)-3-[(5-fluoro-2-pyridinyl)carbamoyl]-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-1-carboxylic acid?

(3S)-3-[(5-fluoro-2-pyridinyl)carbamoyl]-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-1-carboxylic acid has a molecular weight of 529.57 g/mol, XLogP of 3.44, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(5-fluoro-2-pyridinyl)carbamoyl]-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-1-carboxylic acid is sourced from PubChem (CID 88923317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).