[(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoate

C25H42N4O9 — CID 45139747

IUPAC[(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoate
SMILESCCOC(=O)/C=C/COC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H42N4O9/c1-8-36-20(31)10-9-13-37-23(34)17(11-12-19(26)30)28-22(33)18(14-15(2)3)29-21(32)16(4)27-24(35)38-25(5,6)7/h9-10,15-18H,8,11-14H2,1-7H3,(H2,26,30)(H,27,35)(H,28,33)(H,29,32)/b10-9+/t16-,17-,18-/m0/s1
InChIKeyOKGDDOJIVCZNLS-GIGACSBGSA-N
MW542.63 g/mol
LogP0.84
Rot. Bonds15

About [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoate

[(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoate (PubChem CID 45139747) has the molecular formula C25H42N4O9 and a molecular weight of 542.63 g/mol. Its IUPAC name is [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name[(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoate
PubChem CID45139747
Molecular FormulaC25H42N4O9
Molecular Weight542.63 g/mol
Exact Mass542.30
IUPAC Name[(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoate
SMILESCCOC(=O)/C=C/COC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H42N4O9/c1-8-36-20(31)10-9-13-37-23(34)17(11-12-19(26)30)28-22(33)18(14-15(2)3)29-21(32)16(4)27-24(35)38-25(5,6)7/h9-10,15-18H,8,11-14H2,1-7H3,(H2,26,30)(H,27,35)(H,28,33)(H,29,32)/b10-9+/t16-,17-,18-/m0/s1
InChIKeyOKGDDOJIVCZNLS-GIGACSBGSA-N
XLogP0.84
TPSA192.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoate?
The IUPAC name of [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoate (CID 45139747) is [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoate?
The canonical SMILES for [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoate is CCOC(=O)/C=C/COC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoate?
The InChIKey is OKGDDOJIVCZNLS-GIGACSBGSA-N. The full InChI is InChI=1S/C25H42N4O9/c1-8-36-20(31)10-9-13-37-23(34)17(11-12-19(26)30)28-22(33)18(14-15(2)3)29-21(32)16(4)27-24(35)38-25(5,6)7/h9-10,15-18H,8,11-14H2,1-7H3,(H2,26,30)(H,27,35)(H,28,33)(H,29,32)/b10-9+/t16-,17-,18-/m0/s1.
What are the key properties of [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoate?
[(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoate has a molecular weight of 542.63 g/mol, XLogP of 0.84, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 45139747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).