[(2S,3S)-4-[(2S,4R)-2-acetyl-4-hydroxypyrrolidin-1-yl]-3-amino-4-hydroxybutan-2-yl] (2S,4S)-1-[(2S)-2-aminopropanoyl]-4-methylpyrrolidine-2-carboxylate

C19H34N4O6 — CID 144801453

IUPAC[(2S,3S)-4-[(2S,4R)-2-acetyl-4-hydroxypyrrolidin-1-yl]-3-amino-4-hydroxybutan-2-yl] (2S,4S)-1-[(2S)-2-aminopropanoyl]-4-methylpyrrolidine-2-carboxylate
SMILESCC(=O)[C@@H]1C[C@@H](O)CN1C(O)[C@@H](N)[C@H](C)OC(=O)[C@@H]1C[C@H](C)CN1C(=O)[C@H](C)N
InChIInChI=1S/C19H34N4O6/c1-9-5-15(22(7-9)17(26)10(2)20)19(28)29-12(4)16(21)18(27)23-8-13(25)6-14(23)11(3)24/h9-10,12-16,18,25,27H,5-8,20-21H2,1-4H3/t9-,10-,12-,13+,14-,15-,16-,18?/m0/s1
InChIKeyKMZURFFIJVFYPN-GETOQIAESA-N
MW414.50 g/mol
LogP-1.83
Rot. Bonds7

About [(2S,3S)-4-[(2S,4R)-2-acetyl-4-hydroxypyrrolidin-1-yl]-3-amino-4-hydroxybutan-2-yl] (2S,4S)-1-[(2S)-2-aminopropanoyl]-4-methylpyrrolidine-2-carboxylate

[(2S,3S)-4-[(2S,4R)-2-acetyl-4-hydroxypyrrolidin-1-yl]-3-amino-4-hydroxybutan-2-yl] (2S,4S)-1-[(2S)-2-aminopropanoyl]-4-methylpyrrolidine-2-carboxylate (PubChem CID 144801453) has the molecular formula C19H34N4O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is [(2S,3S)-4-[(2S,4R)-2-acetyl-4-hydroxypyrrolidin-1-yl]-3-amino-4-hydroxybutan-2-yl] (2S,4S)-1-[(2S)-2-aminopropanoyl]-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S,3S)-4-[(2S,4R)-2-acetyl-4-hydroxypyrrolidin-1-yl]-3-amino-4-hydroxybutan-2-yl] (2S,4S)-1-[(2S)-2-aminopropanoyl]-4-methylpyrrolidine-2-carboxylate
PubChem CID144801453
Molecular FormulaC19H34N4O6
Molecular Weight414.50 g/mol
Exact Mass414.25
IUPAC Name[(2S,3S)-4-[(2S,4R)-2-acetyl-4-hydroxypyrrolidin-1-yl]-3-amino-4-hydroxybutan-2-yl] (2S,4S)-1-[(2S)-2-aminopropanoyl]-4-methylpyrrolidine-2-carboxylate
SMILESCC(=O)[C@@H]1C[C@@H](O)CN1C(O)[C@@H](N)[C@H](C)OC(=O)[C@@H]1C[C@H](C)CN1C(=O)[C@H](C)N
InChIInChI=1S/C19H34N4O6/c1-9-5-15(22(7-9)17(26)10(2)20)19(28)29-12(4)16(21)18(27)23-8-13(25)6-14(23)11(3)24/h9-10,12-16,18,25,27H,5-8,20-21H2,1-4H3/t9-,10-,12-,13+,14-,15-,16-,18?/m0/s1
InChIKeyKMZURFFIJVFYPN-GETOQIAESA-N
XLogP-1.83
TPSA159.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2S,3S)-4-[(2S,4R)-2-acetyl-4-hydroxypyrrolidin-1-yl]-3-amino-4-hydroxybutan-2-yl] (2S,4S)-1-[(2S)-2-aminopropanoyl]-4-methylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

1-(2-acetyl-4-hydroxypyrrolidin-1-yl)-2-aminopropan-1-one
CID 166119362
methyl (2S,4R)-1-(2-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 154984807
(2R)-2-amino-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one
CID 104939664
1-(2-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 60952757
methyl 4-hydroxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 112632548
(2S)-1-[(4R)-2-acetyl-4-methylpyrrolidin-1-yl]-2-cyclohexylpropan-1-one
CID 143362871
methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971232
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
1-[(2S,4R)-4-amino-1-propan-2-ylpyrrolidin-2-yl]ethanone
CID 170366301
(2S)-1-[(2R)-2-acetylpyrrolidin-1-yl]-2-aminopropan-1-one
CID 59945910
2-O-methyl 1-O-(3-methylbutan-2-yl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 163576880
1-(1-acetyl-4-hydroxypyrrolidin-2-yl)ethanone
CID 20687038

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-[(2S,4R)-2-acetyl-4-hydroxypyrrolidin-1-yl]-3-amino-4-hydroxybutan-2-yl] (2S,4S)-1-[(2S)-2-aminopropanoyl]-4-methylpyrrolidine-2-carboxylate?
The IUPAC name of [(2S,3S)-4-[(2S,4R)-2-acetyl-4-hydroxypyrrolidin-1-yl]-3-amino-4-hydroxybutan-2-yl] (2S,4S)-1-[(2S)-2-aminopropanoyl]-4-methylpyrrolidine-2-carboxylate (CID 144801453) is [(2S,3S)-4-[(2S,4R)-2-acetyl-4-hydroxypyrrolidin-1-yl]-3-amino-4-hydroxybutan-2-yl] (2S,4S)-1-[(2S)-2-aminopropanoyl]-4-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S,3S)-4-[(2S,4R)-2-acetyl-4-hydroxypyrrolidin-1-yl]-3-amino-4-hydroxybutan-2-yl] (2S,4S)-1-[(2S)-2-aminopropanoyl]-4-methylpyrrolidine-2-carboxylate?
The canonical SMILES for [(2S,3S)-4-[(2S,4R)-2-acetyl-4-hydroxypyrrolidin-1-yl]-3-amino-4-hydroxybutan-2-yl] (2S,4S)-1-[(2S)-2-aminopropanoyl]-4-methylpyrrolidine-2-carboxylate is CC(=O)[C@@H]1C[C@@H](O)CN1C(O)[C@@H](N)[C@H](C)OC(=O)[C@@H]1C[C@H](C)CN1C(=O)[C@H](C)N.
What is the InChIKey of [(2S,3S)-4-[(2S,4R)-2-acetyl-4-hydroxypyrrolidin-1-yl]-3-amino-4-hydroxybutan-2-yl] (2S,4S)-1-[(2S)-2-aminopropanoyl]-4-methylpyrrolidine-2-carboxylate?
The InChIKey is KMZURFFIJVFYPN-GETOQIAESA-N. The full InChI is InChI=1S/C19H34N4O6/c1-9-5-15(22(7-9)17(26)10(2)20)19(28)29-12(4)16(21)18(27)23-8-13(25)6-14(23)11(3)24/h9-10,12-16,18,25,27H,5-8,20-21H2,1-4H3/t9-,10-,12-,13+,14-,15-,16-,18?/m0/s1.
What are the key properties of [(2S,3S)-4-[(2S,4R)-2-acetyl-4-hydroxypyrrolidin-1-yl]-3-amino-4-hydroxybutan-2-yl] (2S,4S)-1-[(2S)-2-aminopropanoyl]-4-methylpyrrolidine-2-carboxylate?
[(2S,3S)-4-[(2S,4R)-2-acetyl-4-hydroxypyrrolidin-1-yl]-3-amino-4-hydroxybutan-2-yl] (2S,4S)-1-[(2S)-2-aminopropanoyl]-4-methylpyrrolidine-2-carboxylate has a molecular weight of 414.50 g/mol, XLogP of -1.83, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-[(2S,4R)-2-acetyl-4-hydroxypyrrolidin-1-yl]-3-amino-4-hydroxybutan-2-yl] (2S,4S)-1-[(2S)-2-aminopropanoyl]-4-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 144801453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).