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

C30H35N3O7 — CID 6670990

IUPAC(2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2coc3ccccc23)[C@H]1CCOCCOCCO
InChIInChI=1S/C30H35N3O7/c1-2-38-30-21(11-13-36-15-16-37-14-12-34)22(23-19-39-26-10-6-3-7-20(23)26)17-27(40-30)29(35)31-18-28-32-24-8-4-5-9-25(24)33-28/h3-10,17,19,21-22,30,34H,2,11-16,18H2,1H3,(H,31,35)(H,32,33)/t21-,22-,30+/m1/s1
InChIKeyLGVQBOOQLRVGBZ-WOGZVKCMSA-N
MW549.62 g/mol
LogP4.02
Rot. Bonds14

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

(2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670990) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6670990
Molecular FormulaC30H35N3O7
Molecular Weight549.62 g/mol
Exact Mass549.25
IUPAC Name(2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2coc3ccccc23)[C@H]1CCOCCOCCO
InChIInChI=1S/C30H35N3O7/c1-2-38-30-21(11-13-36-15-16-37-14-12-34)22(23-19-39-26-10-6-3-7-20(23)26)17-27(40-30)29(35)31-18-28-32-24-8-4-5-9-25(24)33-28/h3-10,17,19,21-22,30,34H,2,11-16,18H2,1H3,(H,31,35)(H,32,33)/t21-,22-,30+/m1/s1
InChIKeyLGVQBOOQLRVGBZ-WOGZVKCMSA-N
XLogP4.02
TPSA128.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670990) is (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-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](c2coc3ccccc23)[C@H]1CCOCCOCCO.
What is the InChIKey of (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is LGVQBOOQLRVGBZ-WOGZVKCMSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-2-38-30-21(11-13-36-15-16-37-14-12-34)22(23-19-39-26-10-6-3-7-20(23)26)17-27(40-30)29(35)31-18-28-32-24-8-4-5-9-25(24)33-28/h3-10,17,19,21-22,30,34H,2,11-16,18H2,1H3,(H,31,35)(H,32,33)/t21-,22-,30+/m1/s1.
What are the key properties of (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 4.02, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).