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

C27H29N3O5 — CID 6671464

IUPAC(2S,3S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2coc3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C27H29N3O5/c1-2-33-27-18(9-7-13-31)19(20-16-34-23-12-6-3-8-17(20)23)14-24(35-27)26(32)28-15-25-29-21-10-4-5-11-22(21)30-25/h3-6,8,10-12,14,16,18-19,27,31H,2,7,9,13,15H2,1H3,(H,28,32)(H,29,30)/t18-,19+,27-/m0/s1
InChIKeyXGVVTVOJPLWPNW-CUMRGQLISA-N
MW475.55 g/mol
LogP4.37
Rot. Bonds9

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

(2S,3S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671464) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is (2S,3S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6671464
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name(2S,3S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2coc3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C27H29N3O5/c1-2-33-27-18(9-7-13-31)19(20-16-34-23-12-6-3-8-17(20)23)14-24(35-27)26(32)28-15-25-29-21-10-4-5-11-22(21)30-25/h3-6,8,10-12,14,16,18-19,27,31H,2,7,9,13,15H2,1H3,(H,28,32)(H,29,30)/t18-,19+,27-/m0/s1
InChIKeyXGVVTVOJPLWPNW-CUMRGQLISA-N
XLogP4.37
TPSA109.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671464) is (2S,3S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2coc3ccccc23)[C@@H]1CCCO.
What is the InChIKey of (2S,3S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is XGVVTVOJPLWPNW-CUMRGQLISA-N. The full InChI is InChI=1S/C27H29N3O5/c1-2-33-27-18(9-7-13-31)19(20-16-34-23-12-6-3-8-17(20)23)14-24(35-27)26(32)28-15-25-29-21-10-4-5-11-22(21)30-25/h3-6,8,10-12,14,16,18-19,27,31H,2,7,9,13,15H2,1H3,(H,28,32)(H,29,30)/t18-,19+,27-/m0/s1.
What are the key properties of (2S,3S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).