(E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide

C22H36N4O6 — CID 38354665

IUPAC(E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide
SMILESC/C(=C\C(=O)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=O)/C=C(\C)CCO)NC1=O)CCO
InChIInChI=1S/C22H36N4O6/c1-15(7-11-27)13-19(29)23-9-3-5-17-21(31)26-18(22(32)25-17)6-4-10-24-20(30)14-16(2)8-12-28/h13-14,17-18,27-28H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,25,32)(H,26,31)/b15-13+,16-14+/t17-,18-/m0/s1
InChIKeyCNQCBOHTKBVCFM-URISWADMSA-N
MW452.55 g/mol
LogP-0.58
Rot. Bonds14

About (E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide

(E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide (PubChem CID 38354665) has the molecular formula C22H36N4O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is (E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide
PubChem CID38354665
Molecular FormulaC22H36N4O6
Molecular Weight452.55 g/mol
Exact Mass452.26
IUPAC Name(E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide
SMILESC/C(=C\C(=O)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=O)/C=C(\C)CCO)NC1=O)CCO
InChIInChI=1S/C22H36N4O6/c1-15(7-11-27)13-19(29)23-9-3-5-17-21(31)26-18(22(32)25-17)6-4-10-24-20(30)14-16(2)8-12-28/h13-14,17-18,27-28H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,25,32)(H,26,31)/b15-13+,16-14+/t17-,18-/m0/s1
InChIKeyCNQCBOHTKBVCFM-URISWADMSA-N
XLogP-0.58
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 5-0.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide 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 (E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide?
The IUPAC name of (E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide (CID 38354665) is (E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide.
What is the SMILES notation for (E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide?
The canonical SMILES for (E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide is C/C(=C\C(=O)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=O)/C=C(\C)CCO)NC1=O)CCO.
What is the InChIKey of (E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide?
The InChIKey is CNQCBOHTKBVCFM-URISWADMSA-N. The full InChI is InChI=1S/C22H36N4O6/c1-15(7-11-27)13-19(29)23-9-3-5-17-21(31)26-18(22(32)25-17)6-4-10-24-20(30)14-16(2)8-12-28/h13-14,17-18,27-28H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,25,32)(H,26,31)/b15-13+,16-14+/t17-,18-/m0/s1.
What are the key properties of (E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide?
(E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide has a molecular weight of 452.55 g/mol, XLogP of -0.58, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide is sourced from PubChem (CID 38354665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).