(4S)-4-[[(2S)-2-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid

C24H20F4N4O7 — CID 155090145

About (4S)-4-[[(2S)-2-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid

(4S)-4-[[(2S)-2-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid (PubChem CID 155090145) has the molecular formula C24H20F4N4O7 and a molecular weight of 552.44 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid
• PubChem CID: 155090145
• Molecular Formula: C24H20F4N4O7
• Molecular Weight: 552.44 g/mol
• Exact Mass: 552.13
• IUPAC Name: (4S)-4-[[(2S)-2-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid
• SMILES: C[C@H](NC(=O)C(=O)Nc1ccccc1C#N)C(=O)N[C@@H](CCC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C24H20F4N4O7/c1-11(30-23(37)24(38)31-15-5-3-2-4-12(15)9-29)22(36)32-16(6-7-18(34)35)17(33)10-39-21-19(27)13(25)8-14(26)20(21)28/h2-5,8,11,16H,6-7,10H2,1H3,(H,30,37)(H,31,38)(H,32,36)(H,34,35)/t11-,16-/m0/s1
• InChIKey: SCZFFZKTAUJXDH-ZBEGNZNMSA-N
• XLogP: 1.56
• TPSA: 174.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.44
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid (CID 155090145) is (4S)-4-[[(2S)-2-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid is C[C@H](NC(=O)C(=O)Nc1ccccc1C#N)C(=O)N[C@@H](CCC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of (4S)-4-[[(2S)-2-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?

The InChIKey is SCZFFZKTAUJXDH-ZBEGNZNMSA-N. The full InChI is InChI=1S/C24H20F4N4O7/c1-11(30-23(37)24(38)31-15-5-3-2-4-12(15)9-29)22(36)32-16(6-7-18(34)35)17(33)10-39-21-19(27)13(25)8-14(26)20(21)28/h2-5,8,11,16H,6-7,10H2,1H3,(H,30,37)(H,31,38)(H,32,36)(H,34,35)/t11-,16-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?

(4S)-4-[[(2S)-2-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid has a molecular weight of 552.44 g/mol, XLogP of 1.56, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid is sourced from PubChem (CID 155090145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).