(3S)-N'-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,2-dimethylpropyl)-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]butanediamide

C₂₇H₄₁N₅O₃ — CID 155622300

About (3S)-N'-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,2-dimethylpropyl)-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]butanediamide

(3S)-N'-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,2-dimethylpropyl)-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]butanediamide (PubChem CID 155622300) has the molecular formula C₂₇H₄₁N₅O₃ and a molecular weight of 483.66 g/mol. Its IUPAC name is (3S)-N'-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,2-dimethylpropyl)-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]butanediamide.

Molecular Properties

• Compound Name: (3S)-N'-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,2-dimethylpropyl)-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]butanediamide
• PubChem CID: 155622300
• Molecular Formula: C₂₇H₄₁N₅O₃
• Molecular Weight: 483.66 g/mol
• Exact Mass: 483.32
• IUPAC Name: (3S)-N'-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,2-dimethylpropyl)-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]butanediamide
• SMILES: CC[C@H]1CCCCN1C(=O)C[C@H](C(=O)N[C@@H](C)c1nc2ccccc2[nH]1)C(CC(C)(C)C)C(N)=O
• InChI: InChI=1S/C27H41N5O3/c1-6-18-11-9-10-14-32(18)23(33)15-19(20(24(28)34)16-27(3,4)5)26(35)29-17(2)25-30-21-12-7-8-13-22(21)31-25/h7-8,12-13,17-20H,6,9-11,14-16H2,1-5H3,(H2,28,34)(H,29,35)(H,30,31)/t17-,18-,19-,20?/m0/s1
• InChIKey: PGCKVAIOYXOQEP-TWQWKPIESA-N
• XLogP: 4.08
• TPSA: 121.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.66
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,2-dimethylpropyl)-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]butanediamide?

The IUPAC name of (3S)-N'-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,2-dimethylpropyl)-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]butanediamide (CID 155622300) is (3S)-N'-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,2-dimethylpropyl)-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]butanediamide.

What is the SMILES notation for (3S)-N'-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,2-dimethylpropyl)-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]butanediamide?

The canonical SMILES for (3S)-N'-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,2-dimethylpropyl)-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]butanediamide is CC[C@H]1CCCCN1C(=O)C[C@H](C(=O)N[C@@H](C)c1nc2ccccc2[nH]1)C(CC(C)(C)C)C(N)=O.

What is the InChIKey of (3S)-N'-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,2-dimethylpropyl)-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]butanediamide?

The InChIKey is PGCKVAIOYXOQEP-TWQWKPIESA-N. The full InChI is InChI=1S/C27H41N5O3/c1-6-18-11-9-10-14-32(18)23(33)15-19(20(24(28)34)16-27(3,4)5)26(35)29-17(2)25-30-21-12-7-8-13-22(21)31-25/h7-8,12-13,17-20H,6,9-11,14-16H2,1-5H3,(H2,28,34)(H,29,35)(H,30,31)/t17-,18-,19-,20?/m0/s1.

What are the key properties of (3S)-N'-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,2-dimethylpropyl)-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]butanediamide?

(3S)-N'-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,2-dimethylpropyl)-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]butanediamide has a molecular weight of 483.66 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N'-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,2-dimethylpropyl)-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]butanediamide is sourced from PubChem (CID 155622300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155622300 — identifiers, structure, computed properties (public domain)

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