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

C22H19ClF4N4O7 — CID 155090135

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

(4S)-4-[[(2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid (PubChem CID 155090135) has the molecular formula C22H19ClF4N4O7 and a molecular weight of 562.86 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid
• PubChem CID: 155090135
• Molecular Formula: C22H19ClF4N4O7
• Molecular Weight: 562.86 g/mol
• Exact Mass: 562.09
• IUPAC Name: (4S)-4-[[(2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid
• SMILES: C[C@H](NC(=O)C(=O)Nc1ccc(Cl)cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C22H19ClF4N4O7/c1-9(29-21(36)22(37)31-15-4-2-10(23)7-28-15)20(35)30-13(3-5-16(33)34)14(32)8-38-19-17(26)11(24)6-12(25)18(19)27/h2,4,6-7,9,13H,3,5,8H2,1H3,(H,29,36)(H,30,35)(H,33,34)(H,28,31,37)/t9-,13-/m0/s1
• InChIKey: CSELTIHRRVFVMV-ZANVPECISA-N
• XLogP: 1.73
• TPSA: 163.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.86
LogP ≤ 5	1.73
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-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid (CID 155090135) is (4S)-4-[[(2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-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-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid is C[C@H](NC(=O)C(=O)Nc1ccc(Cl)cn1)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-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?

The InChIKey is CSELTIHRRVFVMV-ZANVPECISA-N. The full InChI is InChI=1S/C22H19ClF4N4O7/c1-9(29-21(36)22(37)31-15-4-2-10(23)7-28-15)20(35)30-13(3-5-16(33)34)14(32)8-38-19-17(26)11(24)6-12(25)18(19)27/h2,4,6-7,9,13H,3,5,8H2,1H3,(H,29,36)(H,30,35)(H,33,34)(H,28,31,37)/t9-,13-/m0/s1.

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

(4S)-4-[[(2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid has a molecular weight of 562.86 g/mol, XLogP of 1.73, 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-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid is sourced from PubChem (CID 155090135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).