1-[1-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid

C31H50N6O6 — CID 161177979

About 1-[1-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid

1-[1-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 161177979) has the molecular formula C31H50N6O6 and a molecular weight of 602.78 g/mol. Its IUPAC name is 1-[1-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid
• PubChem CID: 161177979
• Molecular Formula: C31H50N6O6
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.38
• IUPAC Name: 1-[1-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CCc1cnc(N2CCN(C(=O)CCOCCN3CCC(N4CCC(C(=O)O)CC4)CC3)CC2)nc1
• InChI: InChI=1S/C31H50N6O6/c1-31(2,3)43-28(39)5-4-24-22-32-30(33-23-24)37-17-15-36(16-18-37)27(38)10-20-42-21-19-34-11-8-26(9-12-34)35-13-6-25(7-14-35)29(40)41/h22-23,25-26H,4-21H2,1-3H3,(H,40,41)
• InChIKey: USBKXAAICCLOAT-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 128.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[1-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid (CID 161177979) is 1-[1-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[1-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[1-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)CCc1cnc(N2CCN(C(=O)CCOCCN3CCC(N4CCC(C(=O)O)CC4)CC3)CC2)nc1.

What is the InChIKey of 1-[1-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid?

The InChIKey is USBKXAAICCLOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N6O6/c1-31(2,3)43-28(39)5-4-24-22-32-30(33-23-24)37-17-15-36(16-18-37)27(38)10-20-42-21-19-34-11-8-26(9-12-34)35-13-6-25(7-14-35)29(40)41/h22-23,25-26H,4-21H2,1-3H3,(H,40,41).

What are the key properties of 1-[1-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid?

1-[1-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 602.78 g/mol, XLogP of 2.07, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 161177979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).