4-[[(E,2S)-7-ethoxy-1,7-dioxo-1-[[2-oxo-1-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]amino]-4-oxobutanoic acid

C25H34N6O9 — CID 72950574

IUPAC4-[[(E,2S)-7-ethoxy-1,7-dioxo-1-[[2-oxo-1-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)/C=C/CC[C@H](NC(=O)CCC(=O)O)C(=O)Nc1cccn(CC(=O)NCCN2CCNC2=O)c1=O
InChIInChI=1S/C25H34N6O9/c1-2-40-22(36)8-4-3-6-17(28-19(32)9-10-21(34)35)23(37)29-18-7-5-13-31(24(18)38)16-20(33)26-11-14-30-15-12-27-25(30)39/h4-5,7-8,13,17H,2-3,6,9-12,14-16H2,1H3,(H,26,33)(H,27,39)(H,28,32)(H,29,37)(H,34,35)/b8-4+/t17-/m0/s1
InChIKeyKQMCEYVULIKFOF-AUNFYEFLSA-N
MW562.58 g/mol
LogP-0.82
Rot. Bonds16

About 4-[[(E,2S)-7-ethoxy-1,7-dioxo-1-[[2-oxo-1-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]amino]-4-oxobutanoic acid

4-[[(E,2S)-7-ethoxy-1,7-dioxo-1-[[2-oxo-1-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]amino]-4-oxobutanoic acid (PubChem CID 72950574) has the molecular formula C25H34N6O9 and a molecular weight of 562.58 g/mol. Its IUPAC name is 4-[[(E,2S)-7-ethoxy-1,7-dioxo-1-[[2-oxo-1-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(E,2S)-7-ethoxy-1,7-dioxo-1-[[2-oxo-1-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]amino]-4-oxobutanoic acid
PubChem CID72950574
Molecular FormulaC25H34N6O9
Molecular Weight562.58 g/mol
Exact Mass562.24
IUPAC Name4-[[(E,2S)-7-ethoxy-1,7-dioxo-1-[[2-oxo-1-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)/C=C/CC[C@H](NC(=O)CCC(=O)O)C(=O)Nc1cccn(CC(=O)NCCN2CCNC2=O)c1=O
InChIInChI=1S/C25H34N6O9/c1-2-40-22(36)8-4-3-6-17(28-19(32)9-10-21(34)35)23(37)29-18-7-5-13-31(24(18)38)16-20(33)26-11-14-30-15-12-27-25(30)39/h4-5,7-8,13,17H,2-3,6,9-12,14-16H2,1H3,(H,26,33)(H,27,39)(H,28,32)(H,29,37)(H,34,35)/b8-4+/t17-/m0/s1
InChIKeyKQMCEYVULIKFOF-AUNFYEFLSA-N
XLogP-0.82
TPSA205.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[(E,2S)-7-ethoxy-1,7-dioxo-1-[[2-oxo-1-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E,2S)-7-ethoxy-1,7-dioxo-1-[[2-oxo-1-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(E,2S)-7-ethoxy-1,7-dioxo-1-[[2-oxo-1-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]amino]-4-oxobutanoic acid (CID 72950574) is 4-[[(E,2S)-7-ethoxy-1,7-dioxo-1-[[2-oxo-1-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(E,2S)-7-ethoxy-1,7-dioxo-1-[[2-oxo-1-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(E,2S)-7-ethoxy-1,7-dioxo-1-[[2-oxo-1-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]amino]-4-oxobutanoic acid is CCOC(=O)/C=C/CC[C@H](NC(=O)CCC(=O)O)C(=O)Nc1cccn(CC(=O)NCCN2CCNC2=O)c1=O.
What is the InChIKey of 4-[[(E,2S)-7-ethoxy-1,7-dioxo-1-[[2-oxo-1-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is KQMCEYVULIKFOF-AUNFYEFLSA-N. The full InChI is InChI=1S/C25H34N6O9/c1-2-40-22(36)8-4-3-6-17(28-19(32)9-10-21(34)35)23(37)29-18-7-5-13-31(24(18)38)16-20(33)26-11-14-30-15-12-27-25(30)39/h4-5,7-8,13,17H,2-3,6,9-12,14-16H2,1H3,(H,26,33)(H,27,39)(H,28,32)(H,29,37)(H,34,35)/b8-4+/t17-/m0/s1.
What are the key properties of 4-[[(E,2S)-7-ethoxy-1,7-dioxo-1-[[2-oxo-1-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]amino]-4-oxobutanoic acid?
4-[[(E,2S)-7-ethoxy-1,7-dioxo-1-[[2-oxo-1-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 562.58 g/mol, XLogP of -0.82, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E,2S)-7-ethoxy-1,7-dioxo-1-[[2-oxo-1-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 72950574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).