(3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C24H25F4N3O7 — CID 42602170

About (3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 42602170) has the molecular formula C24H25F4N3O7 and a molecular weight of 543.47 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 42602170
• Molecular Formula: C24H25F4N3O7
• Molecular Weight: 543.47 g/mol
• Exact Mass: 543.16
• IUPAC Name: (3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)C(C)C)c1=O
• InChI: InChI=1S/C24H25F4N3O7/c1-4-16(31-7-5-6-14(24(31)37)29-22(35)11(2)3)23(36)30-15(9-18(33)34)17(32)10-38-21-19(27)12(25)8-13(26)20(21)28/h5-8,11,15-16H,4,9-10H2,1-3H3,(H,29,35)(H,30,36)(H,33,34)/t15-,16-/m0/s1
• InChIKey: ISZMEKMHQPHJBI-HOTGVXAUSA-N
• XLogP: 2.56
• TPSA: 143.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 42602170) is (3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)C(C)C)c1=O.

What is the InChIKey of (3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The InChIKey is ISZMEKMHQPHJBI-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H25F4N3O7/c1-4-16(31-7-5-6-14(24(31)37)29-22(35)11(2)3)23(36)30-15(9-18(33)34)17(32)10-38-21-19(27)12(25)8-13(26)20(21)28/h5-8,11,15-16H,4,9-10H2,1-3H3,(H,29,35)(H,30,36)(H,33,34)/t15-,16-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

(3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 543.47 g/mol, XLogP of 2.56, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 42602170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).