(2S,3S,4S,5R)-N-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-triethylsilyloxypyrrolidine-2-carboxamide

C23H38N2O5Si — CID 100996224

IUPAC(2S,3S,4S,5R)-N-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-triethylsilyloxypyrrolidine-2-carboxamide
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](O)[C@H]([C@H]2COC(C)(C)O2)N[C@@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C23H38N2O5Si/c1-6-31(7-2,8-3)30-21-19(22(27)24-14-16-12-10-9-11-13-16)25-18(20(21)26)17-15-28-23(4,5)29-17/h9-13,17-21,25-26H,6-8,14-15H2,1-5H3,(H,24,27)/t17-,18+,19+,20+,21+/m1/s1
InChIKeyWPFQXFAITUWATH-SYAJIYQZSA-N
MW450.65 g/mol
LogP2.55
Rot. Bonds9

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

(2S,3S,4S,5R)-N-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-triethylsilyloxypyrrolidine-2-carboxamide (PubChem CID 100996224) has the molecular formula C23H38N2O5Si and a molecular weight of 450.65 g/mol. Its IUPAC name is (2S,3S,4S,5R)-N-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-triethylsilyloxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S,5R)-N-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-triethylsilyloxypyrrolidine-2-carboxamide
PubChem CID100996224
Molecular FormulaC23H38N2O5Si
Molecular Weight450.65 g/mol
Exact Mass450.25
IUPAC Name(2S,3S,4S,5R)-N-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-triethylsilyloxypyrrolidine-2-carboxamide
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](O)[C@H]([C@H]2COC(C)(C)O2)N[C@@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C23H38N2O5Si/c1-6-31(7-2,8-3)30-21-19(22(27)24-14-16-12-10-9-11-13-16)25-18(20(21)26)17-15-28-23(4,5)29-17/h9-13,17-21,25-26H,6-8,14-15H2,1-5H3,(H,24,27)/t17-,18+,19+,20+,21+/m1/s1
InChIKeyWPFQXFAITUWATH-SYAJIYQZSA-N
XLogP2.55
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-N-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-triethylsilyloxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4S,5R)-N-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-triethylsilyloxypyrrolidine-2-carboxamide (CID 100996224) is (2S,3S,4S,5R)-N-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-triethylsilyloxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4S,5R)-N-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-triethylsilyloxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4S,5R)-N-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-triethylsilyloxypyrrolidine-2-carboxamide is CC[Si](CC)(CC)O[C@@H]1[C@@H](O)[C@H]([C@H]2COC(C)(C)O2)N[C@@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (2S,3S,4S,5R)-N-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-triethylsilyloxypyrrolidine-2-carboxamide?
The InChIKey is WPFQXFAITUWATH-SYAJIYQZSA-N. The full InChI is InChI=1S/C23H38N2O5Si/c1-6-31(7-2,8-3)30-21-19(22(27)24-14-16-12-10-9-11-13-16)25-18(20(21)26)17-15-28-23(4,5)29-17/h9-13,17-21,25-26H,6-8,14-15H2,1-5H3,(H,24,27)/t17-,18+,19+,20+,21+/m1/s1.
What are the key properties of (2S,3S,4S,5R)-N-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-triethylsilyloxypyrrolidine-2-carboxamide?
(2S,3S,4S,5R)-N-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-triethylsilyloxypyrrolidine-2-carboxamide has a molecular weight of 450.65 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-N-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-triethylsilyloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 100996224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).