(2S,3S,4R)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C27H29NO6 — CID 6668537

IUPAC(2S,3S,4R)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO
InChIInChI=1S/C27H29NO6/c1-2-32-27-19(12-8-14-29)21(22-17-33-23-13-7-6-11-20(23)25(22)30)15-24(34-27)26(31)28-16-18-9-4-3-5-10-18/h3-7,9-11,13,15,17,19,21,27,29H,2,8,12,14,16H2,1H3,(H,28,31)/t19-,21+,27-/m0/s1
InChIKeyWAMDVKVZRPPZFC-FCDUAZGNSA-N
MW463.53 g/mol
LogP3.86
Rot. Bonds9

About (2S,3S,4R)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3S,4R)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668537) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is (2S,3S,4R)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668537
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name(2S,3S,4R)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO
InChIInChI=1S/C27H29NO6/c1-2-32-27-19(12-8-14-29)21(22-17-33-23-13-7-6-11-20(23)25(22)30)15-24(34-27)26(31)28-16-18-9-4-3-5-10-18/h3-7,9-11,13,15,17,19,21,27,29H,2,8,12,14,16H2,1H3,(H,28,31)/t19-,21+,27-/m0/s1
InChIKeyWAMDVKVZRPPZFC-FCDUAZGNSA-N
XLogP3.86
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3S,4R)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668537) is (2S,3S,4R)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3S,4R)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3S,4R)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO.
What is the InChIKey of (2S,3S,4R)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is WAMDVKVZRPPZFC-FCDUAZGNSA-N. The full InChI is InChI=1S/C27H29NO6/c1-2-32-27-19(12-8-14-29)21(22-17-33-23-13-7-6-11-20(23)25(22)30)15-24(34-27)26(31)28-16-18-9-4-3-5-10-18/h3-7,9-11,13,15,17,19,21,27,29H,2,8,12,14,16H2,1H3,(H,28,31)/t19-,21+,27-/m0/s1.
What are the key properties of (2S,3S,4R)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3S,4R)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).