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

C27H41N5O3 — CID 163737333

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

N-[(2S)-1-[[(1S)-1-(4H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide (PubChem CID 163737333) has the molecular formula C27H41N5O3 and a molecular weight of 483.66 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-(4H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-(4H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
• PubChem CID: 163737333
• Molecular Formula: C27H41N5O3
• Molecular Weight: 483.66 g/mol
• Exact Mass: 483.32
• IUPAC Name: N-[(2S)-1-[[(1S)-1-(4H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
• SMILES: CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)N[C@@H](C)C1=NC2=CC=CCC2=N1
• InChI: InChI=1S/C27H41N5O3/c1-6-19-11-9-10-16-32(19)24(34)17-22(29-23(33)14-15-27(3,4)5)26(35)28-18(2)25-30-20-12-7-8-13-21(20)31-25/h7-8,12,18-19,22H,6,9-11,13-17H2,1-5H3,(H,28,35)(H,29,33)/t18-,19-,22-/m0/s1
• InChIKey: LETNAWWDQAWBAC-IPJJNNNSSA-N
• XLogP: 3.68
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.66
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[[(1S)-1-(4H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide (CID 163737333) is N-[(2S)-1-[[(1S)-1-(4H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide.

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

The canonical SMILES for N-[(2S)-1-[[(1S)-1-(4H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide is CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)N[C@@H](C)C1=NC2=CC=CCC2=N1.

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

The InChIKey is LETNAWWDQAWBAC-IPJJNNNSSA-N. The full InChI is InChI=1S/C27H41N5O3/c1-6-19-11-9-10-16-32(19)24(34)17-22(29-23(33)14-15-27(3,4)5)26(35)28-18(2)25-30-20-12-7-8-13-21(20)31-25/h7-8,12,18-19,22H,6,9-11,13-17H2,1-5H3,(H,28,35)(H,29,33)/t18-,19-,22-/m0/s1.

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

N-[(2S)-1-[[(1S)-1-(4H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide has a molecular weight of 483.66 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-(4H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 163737333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).