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

C23H29NO5 — CID 6667164

IUPAC(2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(cyclopropylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCC2CC2)=C[C@@H](c2coc3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C23H29NO5/c1-2-27-23-17(7-5-11-25)18(19-14-28-20-8-4-3-6-16(19)20)12-21(29-23)22(26)24-13-15-9-10-15/h3-4,6,8,12,14-15,17-18,23,25H,2,5,7,9-11,13H2,1H3,(H,24,26)/t17-,18+,23-/m0/s1
InChIKeyJAPBNPXBNAUWJD-IXFSTUDKSA-N
MW399.49 g/mol
LogP3.71
Rot. Bonds9

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

(2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(cyclopropylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6667164) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(cyclopropylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(cyclopropylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6667164
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(cyclopropylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCC2CC2)=C[C@@H](c2coc3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C23H29NO5/c1-2-27-23-17(7-5-11-25)18(19-14-28-20-8-4-3-6-16(19)20)12-21(29-23)22(26)24-13-15-9-10-15/h3-4,6,8,12,14-15,17-18,23,25H,2,5,7,9-11,13H2,1H3,(H,24,26)/t17-,18+,23-/m0/s1
InChIKeyJAPBNPXBNAUWJD-IXFSTUDKSA-N
XLogP3.71
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(cyclopropylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(cyclopropylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6667164) is (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(cyclopropylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(cyclopropylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(cyclopropylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCC2CC2)=C[C@@H](c2coc3ccccc23)[C@@H]1CCCO.
What is the InChIKey of (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(cyclopropylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is JAPBNPXBNAUWJD-IXFSTUDKSA-N. The full InChI is InChI=1S/C23H29NO5/c1-2-27-23-17(7-5-11-25)18(19-14-28-20-8-4-3-6-16(19)20)12-21(29-23)22(26)24-13-15-9-10-15/h3-4,6,8,12,14-15,17-18,23,25H,2,5,7,9-11,13H2,1H3,(H,24,26)/t17-,18+,23-/m0/s1.
What are the key properties of (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(cyclopropylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(cyclopropylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(cyclopropylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6667164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).