[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate

C21H33N3O9 — CID 90677670

IUPAC[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C21H33N3O9/c1-7-31-19(28)13(4)32-20(29)14(5)33-21(30)16-9-8-10-24(16)18(27)12(3)23-17(26)11(2)22-15(6)25/h11-14,16H,7-10H2,1-6H3,(H,22,25)(H,23,26)/t11-,12-,13-,14-,16-/m0/s1
InChIKeyVEEULQKRRSMRRE-YGJAXBLXSA-N
MW471.51 g/mol
LogP-0.57
Rot. Bonds10

About [(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate

[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 90677670) has the molecular formula C21H33N3O9 and a molecular weight of 471.51 g/mol. Its IUPAC name is [(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID90677670
Molecular FormulaC21H33N3O9
Molecular Weight471.51 g/mol
Exact Mass471.22
IUPAC Name[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C21H33N3O9/c1-7-31-19(28)13(4)32-20(29)14(5)33-21(30)16-9-8-10-24(16)18(27)12(3)23-17(26)11(2)22-15(6)25/h11-14,16H,7-10H2,1-6H3,(H,22,25)(H,23,26)/t11-,12-,13-,14-,16-/m0/s1
InChIKeyVEEULQKRRSMRRE-YGJAXBLXSA-N
XLogP-0.57
TPSA157.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]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 [(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 90677670) is [(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of [(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is VEEULQKRRSMRRE-YGJAXBLXSA-N. The full InChI is InChI=1S/C21H33N3O9/c1-7-31-19(28)13(4)32-20(29)14(5)33-21(30)16-9-8-10-24(16)18(27)12(3)23-17(26)11(2)22-15(6)25/h11-14,16H,7-10H2,1-6H3,(H,22,25)(H,23,26)/t11-,12-,13-,14-,16-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 471.51 g/mol, XLogP of -0.57, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 90677670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).