(2R,3S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

C32H38N4O7 — CID 6671957

About (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671957) has the molecular formula C32H38N4O7 and a molecular weight of 590.68 g/mol. Its IUPAC name is (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6671957
• Molecular Formula: C32H38N4O7
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.27
• IUPAC Name: (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCOCCOCCO
• InChI: InChI=1S/C32H38N4O7/c1-3-42-32-23(12-14-40-16-17-41-15-13-37)24(25-20-36(21(2)38)28-11-7-4-8-22(25)28)18-29(43-32)31(39)33-19-30-34-26-9-5-6-10-27(26)35-30/h4-11,18,20,23-24,32,37H,3,12-17,19H2,1-2H3,(H,33,39)(H,34,35)/t23-,24-,32+/m0/s1
• InChIKey: DAGZBIAMLRGWBT-TXAHVWHTSA-N
• XLogP: 3.89
• TPSA: 136.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671957) is (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCOCCOCCO.

What is the InChIKey of (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is DAGZBIAMLRGWBT-TXAHVWHTSA-N. The full InChI is InChI=1S/C32H38N4O7/c1-3-42-32-23(12-14-40-16-17-41-15-13-37)24(25-20-36(21(2)38)28-11-7-4-8-22(25)28)18-29(43-32)31(39)33-19-30-34-26-9-5-6-10-27(26)35-30/h4-11,18,20,23-24,32,37H,3,12-17,19H2,1-2H3,(H,33,39)(H,34,35)/t23-,24-,32+/m0/s1.

What are the key properties of (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

(2R,3S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 590.68 g/mol, XLogP of 3.89, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).