N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide

C26H37FN6O3 — CID 138545307

About N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide

N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide (PubChem CID 138545307) has the molecular formula C26H37FN6O3 and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide
• PubChem CID: 138545307
• Molecular Formula: C26H37FN6O3
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.29
• IUPAC Name: N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide
• SMILES: CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCCCC1)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1
• InChI: InChI=1S/C26H37FN6O3/c1-3-18-10-5-8-15-33(18)22(34)16-21(30-26(36)32-13-6-4-7-14-32)25(35)28-17(2)24-29-20-12-9-11-19(27)23(20)31-24/h9,11-12,17-18,21H,3-8,10,13-16H2,1-2H3,(H,28,35)(H,29,31)(H,30,36)/t17-,18-,21-/m0/s1
• InChIKey: LOYLTXQXZWVEMZ-WFXMLNOXSA-N
• XLogP: 3.62
• TPSA: 110.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide?

The IUPAC name of N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide (CID 138545307) is N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide is CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCCCC1)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.

What is the InChIKey of N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide?

The InChIKey is LOYLTXQXZWVEMZ-WFXMLNOXSA-N. The full InChI is InChI=1S/C26H37FN6O3/c1-3-18-10-5-8-15-33(18)22(34)16-21(30-26(36)32-13-6-4-7-14-32)25(35)28-17(2)24-29-20-12-9-11-19(27)23(20)31-24/h9,11-12,17-18,21H,3-8,10,13-16H2,1-2H3,(H,28,35)(H,29,31)(H,30,36)/t17-,18-,21-/m0/s1.

What are the key properties of N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide?

N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 138545307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).