3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

C35H36FN5O5 — CID 20584869

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (PubChem CID 20584869) has the molecular formula C35H36FN5O5 and a molecular weight of 625.70 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
• PubChem CID: 20584869
• Molecular Formula: C35H36FN5O5
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.27
• IUPAC Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
• SMILES: CC(C)c1noc(-c2cccc(NC(=O)N(Cc3ccc(C(=O)NCC(F)C(=O)O)cc3)c3ccc(C4=CCCCC4)cc3)c2)n1
• InChI: InChI=1S/C35H36FN5O5/c1-22(2)31-39-33(46-40-31)27-9-6-10-28(19-27)38-35(45)41(29-17-15-25(16-18-29)24-7-4-3-5-8-24)21-23-11-13-26(14-12-23)32(42)37-20-30(36)34(43)44/h6-7,9-19,22,30H,3-5,8,20-21H2,1-2H3,(H,37,42)(H,38,45)(H,43,44)
• InChIKey: KCLLQDZSRPEHDO-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 137.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?

The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (CID 20584869) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?

The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is CC(C)c1noc(-c2cccc(NC(=O)N(Cc3ccc(C(=O)NCC(F)C(=O)O)cc3)c3ccc(C4=CCCCC4)cc3)c2)n1.

What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?

The InChIKey is KCLLQDZSRPEHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O5/c1-22(2)31-39-33(46-40-31)27-9-6-10-28(19-27)38-35(45)41(29-17-15-25(16-18-29)24-7-4-3-5-8-24)21-23-11-13-26(14-12-23)32(42)37-20-30(36)34(43)44/h6-7,9-19,22,30H,3-5,8,20-21H2,1-2H3,(H,37,42)(H,38,45)(H,43,44).

What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?

3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid has a molecular weight of 625.70 g/mol, XLogP of 7.21, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is sourced from PubChem (CID 20584869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).