3-[4-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]piperidin-1-yl]propanoic acid

C30H42N4O4 — CID 165115960

About 3-[4-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]piperidin-1-yl]propanoic acid

3-[4-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]piperidin-1-yl]propanoic acid (PubChem CID 165115960) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is 3-[4-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]piperidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]piperidin-1-yl]propanoic acid
• PubChem CID: 165115960
• Molecular Formula: C30H42N4O4
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.32
• IUPAC Name: 3-[4-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]piperidin-1-yl]propanoic acid
• SMILES: COc1ccc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)cc1C1CCN(CCC(=O)O)CC1
• InChI: InChI=1S/C30H42N4O4/c1-21-5-7-25(34-17-15-32(3)16-18-34)20-26(21)30(37)31-22(2)24-6-8-28(38-4)27(19-24)23-9-12-33(13-10-23)14-11-29(35)36/h5-8,19-20,22-23H,9-18H2,1-4H3,(H,31,37)(H,35,36)/t22-/m1/s1
• InChIKey: JXCPRMULFHSGOZ-JOCHJYFZSA-N
• XLogP: 3.90
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]piperidin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]piperidin-1-yl]propanoic acid (CID 165115960) is 3-[4-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]piperidin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]piperidin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]piperidin-1-yl]propanoic acid is COc1ccc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)cc1C1CCN(CCC(=O)O)CC1.

What is the InChIKey of 3-[4-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]piperidin-1-yl]propanoic acid?

The InChIKey is JXCPRMULFHSGOZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-21-5-7-25(34-17-15-32(3)16-18-34)20-26(21)30(37)31-22(2)24-6-8-28(38-4)27(19-24)23-9-12-33(13-10-23)14-11-29(35)36/h5-8,19-20,22-23H,9-18H2,1-4H3,(H,31,37)(H,35,36)/t22-/m1/s1.

What are the key properties of 3-[4-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]piperidin-1-yl]propanoic acid?

3-[4-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]piperidin-1-yl]propanoic acid has a molecular weight of 522.69 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 165115960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).