[(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate

C35H54N4O13 — CID 157495503

IUPAC[(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate
SMILESCC(=O)CC(CCCN(O)C(=O)/C=C(\C)CCO)C(=O)O/C(C)=C/C(=O)N(O)CCCC1CC(=O)C(CCCN(O)C(=O)/C=C(\C)CCO)NC1=O
InChIInChI=1S/C35H54N4O13/c1-23(11-16-40)18-31(44)37(49)14-6-9-28(20-25(3)42)35(48)52-26(4)21-33(46)39(51)13-5-8-27-22-30(43)29(36-34(27)47)10-7-15-38(50)32(45)19-24(2)12-17-41/h18-19,21,27-29,40-41,49-51H,5-17,20,22H2,1-4H3,(H,36,47)/b23-18+,24-19+,26-21+
InChIKeyHKXUEXXCVSSIIG-LKPQHYDDSA-N
MW738.83 g/mol
LogP1.75
Rot. Bonds23

About [(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate

[(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate (PubChem CID 157495503) has the molecular formula C35H54N4O13 and a molecular weight of 738.83 g/mol. Its IUPAC name is [(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate.

Molecular Properties

Compound Name[(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate
PubChem CID157495503
Molecular FormulaC35H54N4O13
Molecular Weight738.83 g/mol
Exact Mass738.37
IUPAC Name[(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate
SMILESCC(=O)CC(CCCN(O)C(=O)/C=C(\C)CCO)C(=O)O/C(C)=C/C(=O)N(O)CCCC1CC(=O)C(CCCN(O)C(=O)/C=C(\C)CCO)NC1=O
InChIInChI=1S/C35H54N4O13/c1-23(11-16-40)18-31(44)37(49)14-6-9-28(20-25(3)42)35(48)52-26(4)21-33(46)39(51)13-5-8-27-22-30(43)29(36-34(27)47)10-7-15-38(50)32(45)19-24(2)12-17-41/h18-19,21,27-29,40-41,49-51H,5-17,20,22H2,1-4H3,(H,36,47)/b23-18+,24-19+,26-21+
InChIKeyHKXUEXXCVSSIIG-LKPQHYDDSA-N
XLogP1.75
TPSA251.62 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.83
LogP ≤ 51.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate?
The IUPAC name of [(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate (CID 157495503) is [(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate.
What is the SMILES notation for [(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate?
The canonical SMILES for [(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate is CC(=O)CC(CCCN(O)C(=O)/C=C(\C)CCO)C(=O)O/C(C)=C/C(=O)N(O)CCCC1CC(=O)C(CCCN(O)C(=O)/C=C(\C)CCO)NC1=O.
What is the InChIKey of [(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate?
The InChIKey is HKXUEXXCVSSIIG-LKPQHYDDSA-N. The full InChI is InChI=1S/C35H54N4O13/c1-23(11-16-40)18-31(44)37(49)14-6-9-28(20-25(3)42)35(48)52-26(4)21-33(46)39(51)13-5-8-27-22-30(43)29(36-34(27)47)10-7-15-38(50)32(45)19-24(2)12-17-41/h18-19,21,27-29,40-41,49-51H,5-17,20,22H2,1-4H3,(H,36,47)/b23-18+,24-19+,26-21+.
What are the key properties of [(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate?
[(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate has a molecular weight of 738.83 g/mol, XLogP of 1.75, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate is sourced from PubChem (CID 157495503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).