(2S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

C28H30N4O5 — CID 6668384

About (2S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668384) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is (2S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6668384
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: (2S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CC(=O)n1cc([C@@H]2C=C(C(=O)NCc3nc4ccccc4[nH]3)O[C@H](OCCCCO)C2)c2ccccc21
• InChI: InChI=1S/C28H30N4O5/c1-18(34)32-17-21(20-8-2-5-11-24(20)32)19-14-25(37-27(15-19)36-13-7-6-12-33)28(35)29-16-26-30-22-9-3-4-10-23(22)31-26/h2-5,8-11,14,17,19,27,33H,6-7,12-13,15-16H2,1H3,(H,29,35)(H,30,31)/t19-,27+/m1/s1
• InChIKey: ONWFKWMNQNPYRV-WINIVTDRSA-N
• XLogP: 4.00
• TPSA: 118.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668384) is (2S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is CC(=O)n1cc([C@@H]2C=C(C(=O)NCc3nc4ccccc4[nH]3)O[C@H](OCCCCO)C2)c2ccccc21.

What is the InChIKey of (2S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is ONWFKWMNQNPYRV-WINIVTDRSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-18(34)32-17-21(20-8-2-5-11-24(20)32)19-14-25(37-27(15-19)36-13-7-6-12-33)28(35)29-16-26-30-22-9-3-4-10-23(22)31-26/h2-5,8-11,14,17,19,27,33H,6-7,12-13,15-16H2,1H3,(H,29,35)(H,30,31)/t19-,27+/m1/s1.

What are the key properties of (2S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).