(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C23H18F8N4O7 — CID 134147503

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

(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 134147503) has the molecular formula C23H18F8N4O7 and a molecular weight of 614.40 g/mol. Its IUPAC name is (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 134147503
• Molecular Formula: C23H18F8N4O7
• Molecular Weight: 614.40 g/mol
• Exact Mass: 614.10
• IUPAC Name: (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: CC(C)[C@H](NC(=O)C(=O)Nc1c(F)c(F)nc(F)c1F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C23H18F8N4O7/c1-6(2)16(33-22(40)23(41)34-17-14(28)19(30)35-20(31)15(17)29)21(39)32-9(4-11(37)38)10(36)5-42-18-12(26)7(24)3-8(25)13(18)27/h3,6,9,16H,4-5H2,1-2H3,(H,32,39)(H,33,40)(H,37,38)(H,34,35,41)/t9-,16-/m0/s1
• InChIKey: ZJEAAPUACVGAGQ-FVMDXXJSSA-N
• XLogP: 1.88
• TPSA: 163.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.40
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 134147503) is (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

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

The canonical SMILES for (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)[C@H](NC(=O)C(=O)Nc1c(F)c(F)nc(F)c1F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.

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

The InChIKey is ZJEAAPUACVGAGQ-FVMDXXJSSA-N. The full InChI is InChI=1S/C23H18F8N4O7/c1-6(2)16(33-22(40)23(41)34-17-14(28)19(30)35-20(31)15(17)29)21(39)32-9(4-11(37)38)10(36)5-42-18-12(26)7(24)3-8(25)13(18)27/h3,6,9,16H,4-5H2,1-2H3,(H,32,39)(H,33,40)(H,37,38)(H,34,35,41)/t9-,16-/m0/s1.

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

(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 614.40 g/mol, XLogP of 1.88, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 134147503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).