(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide

C27H31NO4 — CID 23760665

IUPAC(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#Cc1ccc([C@@H]2C=C(C(=O)NCCc3ccccc3)O[C@H](OCC)[C@H]2CCCO)cc1
InChIInChI=1S/C27H31NO4/c1-3-20-12-14-22(15-13-20)24-19-25(32-27(31-4-2)23(24)11-8-18-29)26(30)28-17-16-21-9-6-5-7-10-21/h1,5-7,9-10,12-15,19,23-24,27,29H,4,8,11,16-18H2,2H3,(H,28,30)/t23-,24-,27-/m0/s1
InChIKeyQFJKVIGPKQARKF-DPZBCOQUSA-N
MW433.55 g/mol
LogP3.78
Rot. Bonds10

About (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23760665) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23760665
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#Cc1ccc([C@@H]2C=C(C(=O)NCCc3ccccc3)O[C@H](OCC)[C@H]2CCCO)cc1
InChIInChI=1S/C27H31NO4/c1-3-20-12-14-22(15-13-20)24-19-25(32-27(31-4-2)23(24)11-8-18-29)26(30)28-17-16-21-9-6-5-7-10-21/h1,5-7,9-10,12-15,19,23-24,27,29H,4,8,11,16-18H2,2H3,(H,28,30)/t23-,24-,27-/m0/s1
InChIKeyQFJKVIGPKQARKF-DPZBCOQUSA-N
XLogP3.78
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930886
(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23958639
(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669019
(2R,3R,4S)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902844
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 58817252
(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818522
(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902879
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N,4-diphenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930993
(2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23874982
(2R,3R,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818468
[(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
CID 23847135
[(2R,3S,4S)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
CID 23847065

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23760665) is (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide is C#Cc1ccc([C@@H]2C=C(C(=O)NCCc3ccccc3)O[C@H](OCC)[C@H]2CCCO)cc1.
What is the InChIKey of (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is QFJKVIGPKQARKF-DPZBCOQUSA-N. The full InChI is InChI=1S/C27H31NO4/c1-3-20-12-14-22(15-13-20)24-19-25(32-27(31-4-2)23(24)11-8-18-29)26(30)28-17-16-21-9-6-5-7-10-21/h1,5-7,9-10,12-15,19,23-24,27,29H,4,8,11,16-18H2,2H3,(H,28,30)/t23-,24-,27-/m0/s1.
What are the key properties of (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23760665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).