methyl (2S,4R,5R)-4-methyl-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate

C19H32N2O6 — CID 88933348

IUPACmethyl (2S,4R,5R)-4-methyl-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)[C@@H](CC=O)N1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H32N2O6/c1-11(2)15(20-18(25)27-19(4,5)6)16(23)21-13(8-9-22)12(3)10-14(21)17(24)26-7/h9,11-15H,8,10H2,1-7H3,(H,20,25)/t12-,13-,14+,15-/m1/s1
InChIKeySTLHMONEXULUSC-APIJFGDWSA-N
MW384.47 g/mol
LogP1.90
Rot. Bonds6

About methyl (2S,4R,5R)-4-methyl-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate

methyl (2S,4R,5R)-4-methyl-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate (PubChem CID 88933348) has the molecular formula C19H32N2O6 and a molecular weight of 384.47 g/mol. Its IUPAC name is methyl (2S,4R,5R)-4-methyl-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-4-methyl-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate
PubChem CID88933348
Molecular FormulaC19H32N2O6
Molecular Weight384.47 g/mol
Exact Mass384.23
IUPAC Namemethyl (2S,4R,5R)-4-methyl-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)[C@@H](CC=O)N1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H32N2O6/c1-11(2)15(20-18(25)27-19(4,5)6)16(23)21-13(8-9-22)12(3)10-14(21)17(24)26-7/h9,11-15H,8,10H2,1-7H3,(H,20,25)/t12-,13-,14+,15-/m1/s1
InChIKeySTLHMONEXULUSC-APIJFGDWSA-N
XLogP1.90
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,4R,5R)-4-methyl-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate 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 methyl (2S,4R,5R)-4-methyl-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R)-4-methyl-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate (CID 88933348) is methyl (2S,4R,5R)-4-methyl-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R)-4-methyl-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R)-4-methyl-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](C)[C@@H](CC=O)N1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S,4R,5R)-4-methyl-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate?
The InChIKey is STLHMONEXULUSC-APIJFGDWSA-N. The full InChI is InChI=1S/C19H32N2O6/c1-11(2)15(20-18(25)27-19(4,5)6)16(23)21-13(8-9-22)12(3)10-14(21)17(24)26-7/h9,11-15H,8,10H2,1-7H3,(H,20,25)/t12-,13-,14+,15-/m1/s1.
What are the key properties of methyl (2S,4R,5R)-4-methyl-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate?
methyl (2S,4R,5R)-4-methyl-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate has a molecular weight of 384.47 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R)-4-methyl-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 88933348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).