[(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate

C23H36N4O8 — CID 90677669

IUPAC[(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C23H36N4O8/c1-6-34-23(33)15(4)35-22(32)14(3)25-20(30)18-10-8-12-27(18)21(31)13(2)24-19(29)17-9-7-11-26(17)16(5)28/h13-15,17-18H,6-12H2,1-5H3,(H,24,29)(H,25,30)/t13-,14-,15-,17-,18-/m0/s1
InChIKeyZHOPONXZAIEINE-OIDVLUPKSA-N
MW496.56 g/mol
LogP-0.51
Rot. Bonds9

About [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate

[(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 90677669) has the molecular formula C23H36N4O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Name[(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
PubChem CID90677669
Molecular FormulaC23H36N4O8
Molecular Weight496.56 g/mol
Exact Mass496.25
IUPAC Name[(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C23H36N4O8/c1-6-34-23(33)15(4)35-22(32)14(3)25-20(30)18-10-8-12-27(18)21(31)13(2)24-19(29)17-9-7-11-26(17)16(5)28/h13-15,17-18H,6-12H2,1-5H3,(H,24,29)(H,25,30)/t13-,14-,15-,17-,18-/m0/s1
InChIKeyZHOPONXZAIEINE-OIDVLUPKSA-N
XLogP-0.51
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate (CID 90677669) is [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate is CCOC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O.
What is the InChIKey of [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is ZHOPONXZAIEINE-OIDVLUPKSA-N. The full InChI is InChI=1S/C23H36N4O8/c1-6-34-23(33)15(4)35-22(32)14(3)25-20(30)18-10-8-12-27(18)21(31)13(2)24-19(29)17-9-7-11-26(17)16(5)28/h13-15,17-18H,6-12H2,1-5H3,(H,24,29)(H,25,30)/t13-,14-,15-,17-,18-/m0/s1.
What are the key properties of [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate?
[(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 496.56 g/mol, XLogP of -0.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 90677669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).