diethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate

C29H36N2O11 — CID 146282564

About diethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate

diethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate (PubChem CID 146282564) has the molecular formula C29H36N2O11 and a molecular weight of 588.61 g/mol. Its IUPAC name is diethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate
• PubChem CID: 146282564
• Molecular Formula: C29H36N2O11
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.23
• IUPAC Name: diethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate
• SMILES: C#C[C@]1(OC(C)=O)[C@@H](OC(C)=O)CO[C@@H]1COC(Cc1ccc(N2CCCNC2=O)cc1)(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C29H36N2O11/c1-6-28(42-20(5)33)23(39-17-24(28)41-19(4)32)18-40-29(25(34)37-7-2,26(35)38-8-3)16-21-10-12-22(13-11-21)31-15-9-14-30-27(31)36/h1,10-13,23-24H,7-9,14-18H2,2-5H3,(H,30,36)/t23-,24+,28-/m1/s1
• InChIKey: ITSBTLLMTIEFAJ-FMGHJNRGSA-N
• XLogP: 1.30
• TPSA: 156.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate?

The IUPAC name of diethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate (CID 146282564) is diethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate.

What is the SMILES notation for diethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate?

The canonical SMILES for diethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate is C#C[C@]1(OC(C)=O)[C@@H](OC(C)=O)CO[C@@H]1COC(Cc1ccc(N2CCCNC2=O)cc1)(C(=O)OCC)C(=O)OCC.

What is the InChIKey of diethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate?

The InChIKey is ITSBTLLMTIEFAJ-FMGHJNRGSA-N. The full InChI is InChI=1S/C29H36N2O11/c1-6-28(42-20(5)33)23(39-17-24(28)41-19(4)32)18-40-29(25(34)37-7-2,26(35)38-8-3)16-21-10-12-22(13-11-21)31-15-9-14-30-27(31)36/h1,10-13,23-24H,7-9,14-18H2,2-5H3,(H,30,36)/t23-,24+,28-/m1/s1.

What are the key properties of diethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate?

diethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate has a molecular weight of 588.61 g/mol, XLogP of 1.30, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate is sourced from PubChem (CID 146282564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).