(2S,4S)-4-hydroxy-5-[2-[(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C22H36N2O10 — CID 147621014

IUPAC(2S,4S)-4-hydroxy-5-[2-[(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)OCCC1[C@@H](O)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H36N2O10/c1-21(2,3)33-19(30)23-11-12(25)9-15(23)18(29)32-8-7-13-16(26)10-14(17(27)28)24(13)20(31)34-22(4,5)6/h12-16,25-26H,7-11H2,1-6H3,(H,27,28)/t12-,13?,14-,15-,16-/m0/s1
InChIKeyGDWDGTXIKZKLHO-AOWBMEDYSA-N
MW488.53 g/mol
LogP1.11
Rot. Bonds5

About (2S,4S)-4-hydroxy-5-[2-[(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-5-[2-[(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 147621014) has the molecular formula C22H36N2O10 and a molecular weight of 488.53 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-5-[2-[(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-5-[2-[(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID147621014
Molecular FormulaC22H36N2O10
Molecular Weight488.53 g/mol
Exact Mass488.24
IUPAC Name(2S,4S)-4-hydroxy-5-[2-[(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)OCCC1[C@@H](O)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H36N2O10/c1-21(2,3)33-19(30)23-11-12(25)9-15(23)18(29)32-8-7-13-16(26)10-14(17(27)28)24(13)20(31)34-22(4,5)6/h12-16,25-26H,7-11H2,1-6H3,(H,27,28)/t12-,13?,14-,15-,16-/m0/s1
InChIKeyGDWDGTXIKZKLHO-AOWBMEDYSA-N
XLogP1.11
TPSA163.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-5-[2-[(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-5-[2-[(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 147621014) is (2S,4S)-4-hydroxy-5-[2-[(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-5-[2-[(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-5-[2-[(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)OCCC1[C@@H](O)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of (2S,4S)-4-hydroxy-5-[2-[(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GDWDGTXIKZKLHO-AOWBMEDYSA-N. The full InChI is InChI=1S/C22H36N2O10/c1-21(2,3)33-19(30)23-11-12(25)9-15(23)18(29)32-8-7-13-16(26)10-14(17(27)28)24(13)20(31)34-22(4,5)6/h12-16,25-26H,7-11H2,1-6H3,(H,27,28)/t12-,13?,14-,15-,16-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-5-[2-[(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-5-[2-[(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 488.53 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-5-[2-[(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 147621014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).