3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid

C35H33Cl2N5O5 — CID 146224390

About 3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid (PubChem CID 146224390) has the molecular formula C35H33Cl2N5O5 and a molecular weight of 674.59 g/mol. Its IUPAC name is 3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 146224390
• Molecular Formula: C35H33Cl2N5O5
• Molecular Weight: 674.59 g/mol
• Exact Mass: 673.19
• IUPAC Name: 3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid
• SMILES: CC(C)(C)c1nnc(-c2ccc(OC[C@@H](Nc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(-c4ccc(Cl)cc4Cl)cc3)nc2)o1
• InChI: InChI=1S/C35H33Cl2N5O5/c1-35(2,3)34-42-41-33(47-34)24-10-15-30(39-19-24)46-20-29(22-6-4-21(5-7-22)27-14-11-25(36)18-28(27)37)40-26-12-8-23(9-13-26)32(45)38-17-16-31(43)44/h4-15,18-19,29,40H,16-17,20H2,1-3H3,(H,38,45)(H,43,44)/t29-/m1/s1
• InChIKey: RFROEJWNOXDQNC-GDLZYMKVSA-N
• XLogP: 7.84
• TPSA: 139.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.59
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid (CID 146224390) is 3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid is CC(C)(C)c1nnc(-c2ccc(OC[C@@H](Nc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(-c4ccc(Cl)cc4Cl)cc3)nc2)o1.

What is the InChIKey of 3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid?

The InChIKey is RFROEJWNOXDQNC-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H33Cl2N5O5/c1-35(2,3)34-42-41-33(47-34)24-10-15-30(39-19-24)46-20-29(22-6-4-21(5-7-22)27-14-11-25(36)18-28(27)37)40-26-12-8-23(9-13-26)32(45)38-17-16-31(43)44/h4-15,18-19,29,40H,16-17,20H2,1-3H3,(H,38,45)(H,43,44)/t29-/m1/s1.

What are the key properties of 3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid?

3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 674.59 g/mol, XLogP of 7.84, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146224390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).