(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-ynyl)amino]ethyl]oxane-2-carboxamide

C20H28N2O3 — CID 38025474

IUPAC(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-ynyl)amino]ethyl]oxane-2-carboxamide
SMILESC#CCN(C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)N(C)Cc2ccccc2)O1
InChIInChI=1S/C20H28N2O3/c1-4-13-21(2)14-12-17-10-11-18(23)19(25-17)20(24)22(3)15-16-8-6-5-7-9-16/h1,5-9,17-19,23H,10-15H2,2-3H3/t17-,18-,19-/m0/s1
InChIKeyUEPYOKQHKBLMFK-FHWLQOOXSA-N
MW344.45 g/mol
LogP1.51
Rot. Bonds7

About (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-ynyl)amino]ethyl]oxane-2-carboxamide

(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-ynyl)amino]ethyl]oxane-2-carboxamide (PubChem CID 38025474) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-ynyl)amino]ethyl]oxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-ynyl)amino]ethyl]oxane-2-carboxamide
PubChem CID38025474
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-ynyl)amino]ethyl]oxane-2-carboxamide
SMILESC#CCN(C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)N(C)Cc2ccccc2)O1
InChIInChI=1S/C20H28N2O3/c1-4-13-21(2)14-12-17-10-11-18(23)19(25-17)20(24)22(3)15-16-8-6-5-7-9-16/h1,5-9,17-19,23H,10-15H2,2-3H3/t17-,18-,19-/m0/s1
InChIKeyUEPYOKQHKBLMFK-FHWLQOOXSA-N
XLogP1.51
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-ynyl)amino]ethyl]oxane-2-carboxamide?
The IUPAC name of (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-ynyl)amino]ethyl]oxane-2-carboxamide (CID 38025474) is (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-ynyl)amino]ethyl]oxane-2-carboxamide.
What is the SMILES notation for (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-ynyl)amino]ethyl]oxane-2-carboxamide?
The canonical SMILES for (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-ynyl)amino]ethyl]oxane-2-carboxamide is C#CCN(C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)N(C)Cc2ccccc2)O1.
What is the InChIKey of (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-ynyl)amino]ethyl]oxane-2-carboxamide?
The InChIKey is UEPYOKQHKBLMFK-FHWLQOOXSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-4-13-21(2)14-12-17-10-11-18(23)19(25-17)20(24)22(3)15-16-8-6-5-7-9-16/h1,5-9,17-19,23H,10-15H2,2-3H3/t17-,18-,19-/m0/s1.
What are the key properties of (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-ynyl)amino]ethyl]oxane-2-carboxamide?
(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-ynyl)amino]ethyl]oxane-2-carboxamide has a molecular weight of 344.45 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-ynyl)amino]ethyl]oxane-2-carboxamide is sourced from PubChem (CID 38025474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).