(2S,3S,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C28H39NO10 — CID 6668666

IUPAC(2S,3S,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)N(C)CC(OC)OC)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCOCCOCCO
InChIInChI=1S/C28H39NO10/c1-5-37-28-19(10-12-35-14-15-36-13-11-30)21(22-18-38-23-9-7-6-8-20(23)26(22)31)16-24(39-28)27(32)29(2)17-25(33-3)34-4/h6-9,16,18-19,21,25,28,30H,5,10-15,17H2,1-4H3/t19-,21+,28-/m0/s1
InChIKeyASKCFAJSNCXQKQ-AXTPWFNZSA-N
MW549.62 g/mol
LogP2.26
Rot. Bonds16

About (2S,3S,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3S,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668666) has the molecular formula C28H39NO10 and a molecular weight of 549.62 g/mol. Its IUPAC name is (2S,3S,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668666
Molecular FormulaC28H39NO10
Molecular Weight549.62 g/mol
Exact Mass549.26
IUPAC Name(2S,3S,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)N(C)CC(OC)OC)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCOCCOCCO
InChIInChI=1S/C28H39NO10/c1-5-37-28-19(10-12-35-14-15-36-13-11-30)21(22-18-38-23-9-7-6-8-20(23)26(22)31)16-24(39-28)27(32)29(2)17-25(33-3)34-4/h6-9,16,18-19,21,25,28,30H,5,10-15,17H2,1-4H3/t19-,21+,28-/m0/s1
InChIKeyASKCFAJSNCXQKQ-AXTPWFNZSA-N
XLogP2.26
TPSA126.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3S,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668666) is (2S,3S,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3S,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3S,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)N(C)CC(OC)OC)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCOCCOCCO.
What is the InChIKey of (2S,3S,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is ASKCFAJSNCXQKQ-AXTPWFNZSA-N. The full InChI is InChI=1S/C28H39NO10/c1-5-37-28-19(10-12-35-14-15-36-13-11-30)21(22-18-38-23-9-7-6-8-20(23)26(22)31)16-24(39-28)27(32)29(2)17-25(33-3)34-4/h6-9,16,18-19,21,25,28,30H,5,10-15,17H2,1-4H3/t19-,21+,28-/m0/s1.
What are the key properties of (2S,3S,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3S,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 2.26, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).