(2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide

C33H39NO6 — CID 11353302

IUPAC(2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide
SMILESCCN(CC)C(=O)[C@H]1O[C@@H]1[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H39NO6/c1-5-34(6-2)31(36)30-28(38-30)29-27(39-32(3,4)40-29)26(35)22-37-33(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26-30,35H,5-6,22H2,1-4H3/t26-,27-,28-,29-,30+/m1/s1
InChIKeyUFPDOKNENFGXMN-WYQCABFXSA-N
MW545.68 g/mol
LogP4.51
Rot. Bonds11

About (2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide

(2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide (PubChem CID 11353302) has the molecular formula C33H39NO6 and a molecular weight of 545.68 g/mol. Its IUPAC name is (2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide
PubChem CID11353302
Molecular FormulaC33H39NO6
Molecular Weight545.68 g/mol
Exact Mass545.28
IUPAC Name(2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide
SMILESCCN(CC)C(=O)[C@H]1O[C@@H]1[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H39NO6/c1-5-34(6-2)31(36)30-28(38-30)29-27(39-32(3,4)40-29)26(35)22-37-33(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26-30,35H,5-6,22H2,1-4H3/t26-,27-,28-,29-,30+/m1/s1
InChIKeyUFPDOKNENFGXMN-WYQCABFXSA-N
XLogP4.51
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide?
The IUPAC name of (2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide (CID 11353302) is (2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide.
What is the SMILES notation for (2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide?
The canonical SMILES for (2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide is CCN(CC)C(=O)[C@H]1O[C@@H]1[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide?
The InChIKey is UFPDOKNENFGXMN-WYQCABFXSA-N. The full InChI is InChI=1S/C33H39NO6/c1-5-34(6-2)31(36)30-28(38-30)29-27(39-32(3,4)40-29)26(35)22-37-33(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26-30,35H,5-6,22H2,1-4H3/t26-,27-,28-,29-,30+/m1/s1.
What are the key properties of (2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide?
(2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide has a molecular weight of 545.68 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide is sourced from PubChem (CID 11353302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).