2-[2-[[2-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-2-oxoethyl]-methylamino]ethylamino]-4-methylpentanal;2-methylpropane

C29H53N5O2 — CID 172611664

About 2-[2-[[2-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-2-oxoethyl]-methylamino]ethylamino]-4-methylpentanal;2-methylpropane

2-[2-[[2-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-2-oxoethyl]-methylamino]ethylamino]-4-methylpentanal;2-methylpropane (PubChem CID 172611664) has the molecular formula C29H53N5O2 and a molecular weight of 503.78 g/mol. Its IUPAC name is 2-[2-[[2-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-2-oxoethyl]-methylamino]ethylamino]-4-methylpentanal;2-methylpropane.

Molecular Properties

• Compound Name: 2-[2-[[2-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-2-oxoethyl]-methylamino]ethylamino]-4-methylpentanal;2-methylpropane
• PubChem CID: 172611664
• Molecular Formula: C29H53N5O2
• Molecular Weight: 503.78 g/mol
• Exact Mass: 503.42
• IUPAC Name: 2-[2-[[2-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-2-oxoethyl]-methylamino]ethylamino]-4-methylpentanal;2-methylpropane
• SMILES: CC(C)C.Cc1nc(CC2CCN(C(=O)CN(C)CCNC(C=O)CC(C)C)CC2)n(C2CC2)c1C
• InChI: InChI=1S/C25H43N5O2.C4H10/c1-18(2)14-22(17-31)26-10-13-28(5)16-25(32)29-11-8-21(9-12-29)15-24-27-19(3)20(4)30(24)23-6-7-23;1-4(2)3/h17-18,21-23,26H,6-16H2,1-5H3;4H,1-3H3
• InChIKey: KLAFNCZVPSEFRX-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.78
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-2-oxoethyl]-methylamino]ethylamino]-4-methylpentanal;2-methylpropane?

The IUPAC name of 2-[2-[[2-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-2-oxoethyl]-methylamino]ethylamino]-4-methylpentanal;2-methylpropane (CID 172611664) is 2-[2-[[2-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-2-oxoethyl]-methylamino]ethylamino]-4-methylpentanal;2-methylpropane.

What is the SMILES notation for 2-[2-[[2-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-2-oxoethyl]-methylamino]ethylamino]-4-methylpentanal;2-methylpropane?

The canonical SMILES for 2-[2-[[2-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-2-oxoethyl]-methylamino]ethylamino]-4-methylpentanal;2-methylpropane is CC(C)C.Cc1nc(CC2CCN(C(=O)CN(C)CCNC(C=O)CC(C)C)CC2)n(C2CC2)c1C.

What is the InChIKey of 2-[2-[[2-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-2-oxoethyl]-methylamino]ethylamino]-4-methylpentanal;2-methylpropane?

The InChIKey is KLAFNCZVPSEFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O2.C4H10/c1-18(2)14-22(17-31)26-10-13-28(5)16-25(32)29-11-8-21(9-12-29)15-24-27-19(3)20(4)30(24)23-6-7-23;1-4(2)3/h17-18,21-23,26H,6-16H2,1-5H3;4H,1-3H3.

What are the key properties of 2-[2-[[2-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-2-oxoethyl]-methylamino]ethylamino]-4-methylpentanal;2-methylpropane?

2-[2-[[2-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-2-oxoethyl]-methylamino]ethylamino]-4-methylpentanal;2-methylpropane has a molecular weight of 503.78 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-2-oxoethyl]-methylamino]ethylamino]-4-methylpentanal;2-methylpropane is sourced from PubChem (CID 172611664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).