methyl (2R,3S)-3-hydroxy-3-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate

C23H30N2O7 — CID 46884728

IUPACmethyl (2R,3S)-3-hydroxy-3-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)C#CCNC(=O)C(C)(C)C(O)c1ccccc1
InChIInChI=1S/C23H30N2O7/c1-20(2,16(27)15-10-7-6-8-11-15)17(28)24-13-9-12-23(31)21(3,4)18(29)25-22(23,14-26)19(30)32-5/h6-8,10-11,16,26-27,31H,13-14H2,1-5H3,(H,24,28)(H,25,29)/t16?,22-,23-/m0/s1
InChIKeySZSPNLZAZVZEND-LQJGVCNKSA-N
MW446.50 g/mol
LogP-0.34
Rot. Bonds6

About methyl (2R,3S)-3-hydroxy-3-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate

methyl (2R,3S)-3-hydroxy-3-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 46884728) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is methyl (2R,3S)-3-hydroxy-3-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-hydroxy-3-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate
PubChem CID46884728
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Namemethyl (2R,3S)-3-hydroxy-3-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)C#CCNC(=O)C(C)(C)C(O)c1ccccc1
InChIInChI=1S/C23H30N2O7/c1-20(2,16(27)15-10-7-6-8-11-15)17(28)24-13-9-12-23(31)21(3,4)18(29)25-22(23,14-26)19(30)32-5/h6-8,10-11,16,26-27,31H,13-14H2,1-5H3,(H,24,28)(H,25,29)/t16?,22-,23-/m0/s1
InChIKeySZSPNLZAZVZEND-LQJGVCNKSA-N
XLogP-0.34
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R,3S)-3-hydroxy-3-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-hydroxy-3-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-hydroxy-3-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate (CID 46884728) is methyl (2R,3S)-3-hydroxy-3-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-hydroxy-3-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-hydroxy-3-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)C#CCNC(=O)C(C)(C)C(O)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-hydroxy-3-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is SZSPNLZAZVZEND-LQJGVCNKSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-20(2,16(27)15-10-7-6-8-11-15)17(28)24-13-9-12-23(31)21(3,4)18(29)25-22(23,14-26)19(30)32-5/h6-8,10-11,16,26-27,31H,13-14H2,1-5H3,(H,24,28)(H,25,29)/t16?,22-,23-/m0/s1.
What are the key properties of methyl (2R,3S)-3-hydroxy-3-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate?
methyl (2R,3S)-3-hydroxy-3-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 446.50 g/mol, XLogP of -0.34, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-hydroxy-3-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 46884728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).