(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide

C21H36N2O5 — CID 6668970

IUPAC(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCCCN2CCCC2=O)=C[C@H](C(C)C)[C@@H]1CCCO
InChIInChI=1S/C21H36N2O5/c1-4-27-21-16(8-6-13-24)17(15(2)3)14-18(28-21)20(26)22-10-7-12-23-11-5-9-19(23)25/h14-17,21,24H,4-13H2,1-3H3,(H,22,26)/t16-,17+,21+/m0/s1
InChIKeyMXHJOUHOTHDBGI-CSODHUTKSA-N
MW396.53 g/mol
LogP2.05
Rot. Bonds11

About (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668970) has the molecular formula C21H36N2O5 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668970
Molecular FormulaC21H36N2O5
Molecular Weight396.53 g/mol
Exact Mass396.26
IUPAC Name(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCCCN2CCCC2=O)=C[C@H](C(C)C)[C@@H]1CCCO
InChIInChI=1S/C21H36N2O5/c1-4-27-21-16(8-6-13-24)17(15(2)3)14-18(28-21)20(26)22-10-7-12-23-11-5-9-19(23)25/h14-17,21,24H,4-13H2,1-3H3,(H,22,26)/t16-,17+,21+/m0/s1
InChIKeyMXHJOUHOTHDBGI-CSODHUTKSA-N
XLogP2.05
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668970) is (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NCCCN2CCCC2=O)=C[C@H](C(C)C)[C@@H]1CCCO.
What is the InChIKey of (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is MXHJOUHOTHDBGI-CSODHUTKSA-N. The full InChI is InChI=1S/C21H36N2O5/c1-4-27-21-16(8-6-13-24)17(15(2)3)14-18(28-21)20(26)22-10-7-12-23-11-5-9-19(23)25/h14-17,21,24H,4-13H2,1-3H3,(H,22,26)/t16-,17+,21+/m0/s1.
What are the key properties of (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 396.53 g/mol, XLogP of 2.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).