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

C27H40N6O3 — CID 162292394

About N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-methyl-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-methyl-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide (PubChem CID 162292394) has the molecular formula C27H40N6O3 and a molecular weight of 496.66 g/mol. Its IUPAC name is N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-methyl-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-methyl-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide
• PubChem CID: 162292394
• Molecular Formula: C27H40N6O3
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.32
• IUPAC Name: N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-methyl-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(C)cccc2[nH]1
• InChI: InChI=1S/C27H40N6O3/c1-4-20-12-6-9-16-33(20)23(34)17-22(30-27(36)32-14-7-5-8-15-32)26(35)28-19(3)25-29-21-13-10-11-18(2)24(21)31-25/h10-11,13,19-20,22H,4-9,12,14-17H2,1-3H3,(H,28,35)(H,29,31)(H,30,36)/t19-,20-,22-/m0/s1
• InChIKey: XTNFHCGYNBAYKG-ONTIZHBOSA-N
• XLogP: 3.79
• TPSA: 110.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	3.79
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-methyl-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-methyl-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide (CID 162292394) is N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-methyl-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-methyl-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-methyl-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(C)cccc2[nH]1.

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

The InChIKey is XTNFHCGYNBAYKG-ONTIZHBOSA-N. The full InChI is InChI=1S/C27H40N6O3/c1-4-20-12-6-9-16-33(20)23(34)17-22(30-27(36)32-14-7-5-8-15-32)26(35)28-19(3)25-29-21-13-10-11-18(2)24(21)31-25/h10-11,13,19-20,22H,4-9,12,14-17H2,1-3H3,(H,28,35)(H,29,31)(H,30,36)/t19-,20-,22-/m0/s1.

What are the key properties of N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-methyl-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-methyl-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide has a molecular weight of 496.66 g/mol, XLogP of 3.79, 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-methyl-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 162292394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).