3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide

C27H41N5O3 — CID 162292430

About 3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide

3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide (PubChem CID 162292430) has the molecular formula C27H41N5O3 and a molecular weight of 483.66 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide
• PubChem CID: 162292430
• Molecular Formula: C27H41N5O3
• Molecular Weight: 483.66 g/mol
• Exact Mass: 483.32
• IUPAC Name: 3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide
• SMILES: CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCN(C)C)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1
• InChI: InChI=1S/C27H41N5O3/c1-6-20-11-7-8-14-32(20)25(35)17-22(28-24(34)13-15-31(4)5)23(33)16-19(3)27-29-21-12-9-10-18(2)26(21)30-27/h9-10,12,19-20,22H,6-8,11,13-17H2,1-5H3,(H,28,34)(H,29,30)/t19-,20+,22+/m1/s1
• InChIKey: PDZBNVJVXGMMJK-URVUXULASA-N
• XLogP: 3.55
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.66
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide?

The IUPAC name of 3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide (CID 162292430) is 3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide.

What is the SMILES notation for 3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide?

The canonical SMILES for 3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide is CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCN(C)C)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1.

What is the InChIKey of 3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide?

The InChIKey is PDZBNVJVXGMMJK-URVUXULASA-N. The full InChI is InChI=1S/C27H41N5O3/c1-6-20-11-7-8-14-32(20)25(35)17-22(28-24(34)13-15-31(4)5)23(33)16-19(3)27-29-21-12-9-10-18(2)26(21)30-27/h9-10,12,19-20,22H,6-8,11,13-17H2,1-5H3,(H,28,34)(H,29,30)/t19-,20+,22+/m1/s1.

What are the key properties of 3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide?

3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide has a molecular weight of 483.66 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide is sourced from PubChem (CID 162292430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).