3-[4-[2,5-dimethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazin-1-yl]-3-fluorophenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid

C38H43FN4O6 — CID 123495600

About 3-[4-[2,5-dimethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazin-1-yl]-3-fluorophenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid

3-[4-[2,5-dimethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazin-1-yl]-3-fluorophenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid (PubChem CID 123495600) has the molecular formula C38H43FN4O6 and a molecular weight of 670.78 g/mol. Its IUPAC name is 3-[4-[2,5-dimethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazin-1-yl]-3-fluorophenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2,5-dimethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazin-1-yl]-3-fluorophenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid
• PubChem CID: 123495600
• Molecular Formula: C38H43FN4O6
• Molecular Weight: 670.78 g/mol
• Exact Mass: 670.32
• IUPAC Name: 3-[4-[2,5-dimethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazin-1-yl]-3-fluorophenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid
• SMILES: Cc1ccc(-c2ccc(C(=O)NC(Cc3ccc(N4CC(C)N(c5ccc(NC(=O)OC(C)(C)C)cc5)CC4C)c(F)c3)C(=O)O)o2)cc1
• InChI: InChI=1S/C38H43FN4O6/c1-23-7-10-27(11-8-23)33-17-18-34(48-33)35(44)41-31(36(45)46)20-26-9-16-32(30(39)19-26)43-22-24(2)42(21-25(43)3)29-14-12-28(13-15-29)40-37(47)49-38(4,5)6/h7-19,24-25,31H,20-22H2,1-6H3,(H,40,47)(H,41,44)(H,45,46)
• InChIKey: YJUCGGQGIQMDTE-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 124.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.78
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,5-dimethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazin-1-yl]-3-fluorophenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[4-[2,5-dimethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazin-1-yl]-3-fluorophenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid (CID 123495600) is 3-[4-[2,5-dimethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazin-1-yl]-3-fluorophenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-[2,5-dimethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazin-1-yl]-3-fluorophenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[4-[2,5-dimethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazin-1-yl]-3-fluorophenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid is Cc1ccc(-c2ccc(C(=O)NC(Cc3ccc(N4CC(C)N(c5ccc(NC(=O)OC(C)(C)C)cc5)CC4C)c(F)c3)C(=O)O)o2)cc1.

What is the InChIKey of 3-[4-[2,5-dimethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazin-1-yl]-3-fluorophenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?

The InChIKey is YJUCGGQGIQMDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43FN4O6/c1-23-7-10-27(11-8-23)33-17-18-34(48-33)35(44)41-31(36(45)46)20-26-9-16-32(30(39)19-26)43-22-24(2)42(21-25(43)3)29-14-12-28(13-15-29)40-37(47)49-38(4,5)6/h7-19,24-25,31H,20-22H2,1-6H3,(H,40,47)(H,41,44)(H,45,46).

What are the key properties of 3-[4-[2,5-dimethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazin-1-yl]-3-fluorophenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?

3-[4-[2,5-dimethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazin-1-yl]-3-fluorophenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid has a molecular weight of 670.78 g/mol, XLogP of 7.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2,5-dimethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazin-1-yl]-3-fluorophenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 123495600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).