(E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide

C18H30N4O8 — CID 46844356

IUPAC(E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide
SMILESCC(=O)N(O)CCC[C@H]1C(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)N1O
InChIInChI=1S/C18H30N4O8/c1-12(7-10-23)11-16(25)21(29)9-3-5-14-18(27)22(30)15(17(26)19-14)6-4-8-20(28)13(2)24/h11,14-15,23,28-30H,3-10H2,1-2H3,(H,19,26)/b12-11+/t14-,15-/m0/s1
InChIKeyMRHLRICNGQRBQN-NOQIOLJMSA-N
MW430.46 g/mol
LogP-0.58
Rot. Bonds11

About (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide

(E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide (PubChem CID 46844356) has the molecular formula C18H30N4O8 and a molecular weight of 430.46 g/mol. Its IUPAC name is (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide
PubChem CID46844356
Molecular FormulaC18H30N4O8
Molecular Weight430.46 g/mol
Exact Mass430.21
IUPAC Name(E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide
SMILESCC(=O)N(O)CCC[C@H]1C(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)N1O
InChIInChI=1S/C18H30N4O8/c1-12(7-10-23)11-16(25)21(29)9-3-5-14-18(27)22(30)15(17(26)19-14)6-4-8-20(28)13(2)24/h11,14-15,23,28-30H,3-10H2,1-2H3,(H,19,26)/b12-11+/t14-,15-/m0/s1
InChIKeyMRHLRICNGQRBQN-NOQIOLJMSA-N
XLogP-0.58
TPSA170.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 5-0.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-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)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide?
The IUPAC name of (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide (CID 46844356) is (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide.
What is the SMILES notation for (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide?
The canonical SMILES for (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide is CC(=O)N(O)CCC[C@H]1C(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)N1O.
What is the InChIKey of (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide?
The InChIKey is MRHLRICNGQRBQN-NOQIOLJMSA-N. The full InChI is InChI=1S/C18H30N4O8/c1-12(7-10-23)11-16(25)21(29)9-3-5-14-18(27)22(30)15(17(26)19-14)6-4-8-20(28)13(2)24/h11,14-15,23,28-30H,3-10H2,1-2H3,(H,19,26)/b12-11+/t14-,15-/m0/s1.
What are the key properties of (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide?
(E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide has a molecular weight of 430.46 g/mol, XLogP of -0.58, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide is sourced from PubChem (CID 46844356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).