3-[[2-(2-cyanopropan-2-yl)-5-methylheptyl]amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]butanamide

C29H55FN8O2 — CID 163662688

About 3-[[2-(2-cyanopropan-2-yl)-5-methylheptyl]amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]butanamide

3-[[2-(2-cyanopropan-2-yl)-5-methylheptyl]amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]butanamide (PubChem CID 163662688) has the molecular formula C29H55FN8O2 and a molecular weight of 566.81 g/mol. Its IUPAC name is 3-[[2-(2-cyanopropan-2-yl)-5-methylheptyl]amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]butanamide.

Molecular Properties

• Compound Name: 3-[[2-(2-cyanopropan-2-yl)-5-methylheptyl]amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]butanamide
• PubChem CID: 163662688
• Molecular Formula: C29H55FN8O2
• Molecular Weight: 566.81 g/mol
• Exact Mass: 566.44
• IUPAC Name: 3-[[2-(2-cyanopropan-2-yl)-5-methylheptyl]amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]butanamide
• SMILES: CCC(C)CCC(CNC(C)C(C(=O)NC1CNCC(F)C1N1CCN(C2COC2)CC1)C(N)N)C(C)(C)C#N
• InChI: InChI=1S/C29H55FN8O2/c1-6-19(2)7-8-21(29(4,5)18-31)13-35-20(3)25(27(32)33)28(39)36-24-15-34-14-23(30)26(24)38-11-9-37(10-12-38)22-16-40-17-22/h19-27,34-35H,6-17,32-33H2,1-5H3,(H,36,39)
• InChIKey: IVTDOKJTMGENHL-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 144.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.81
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-cyanopropan-2-yl)-5-methylheptyl]amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]butanamide?

The IUPAC name of 3-[[2-(2-cyanopropan-2-yl)-5-methylheptyl]amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]butanamide (CID 163662688) is 3-[[2-(2-cyanopropan-2-yl)-5-methylheptyl]amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]butanamide.

What is the SMILES notation for 3-[[2-(2-cyanopropan-2-yl)-5-methylheptyl]amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]butanamide?

The canonical SMILES for 3-[[2-(2-cyanopropan-2-yl)-5-methylheptyl]amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]butanamide is CCC(C)CCC(CNC(C)C(C(=O)NC1CNCC(F)C1N1CCN(C2COC2)CC1)C(N)N)C(C)(C)C#N.

What is the InChIKey of 3-[[2-(2-cyanopropan-2-yl)-5-methylheptyl]amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]butanamide?

The InChIKey is IVTDOKJTMGENHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55FN8O2/c1-6-19(2)7-8-21(29(4,5)18-31)13-35-20(3)25(27(32)33)28(39)36-24-15-34-14-23(30)26(24)38-11-9-37(10-12-38)22-16-40-17-22/h19-27,34-35H,6-17,32-33H2,1-5H3,(H,36,39).

What are the key properties of 3-[[2-(2-cyanopropan-2-yl)-5-methylheptyl]amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]butanamide?

3-[[2-(2-cyanopropan-2-yl)-5-methylheptyl]amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]butanamide has a molecular weight of 566.81 g/mol, XLogP of 0.63, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-cyanopropan-2-yl)-5-methylheptyl]amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]butanamide is sourced from PubChem (CID 163662688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).