(2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide

C18H34N6O4 — CID 54409944

IUPAC(2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide
SMILESCCCCC[C@H](CC(=O)NO)C(=O)[C@@H]1CNCCN1C(=O)NN1CCNCC1
InChIInChI=1S/C18H34N6O4/c1-2-3-4-5-14(12-16(25)22-28)17(26)15-13-20-8-11-24(15)18(27)21-23-9-6-19-7-10-23/h14-15,19-20,28H,2-13H2,1H3,(H,21,27)(H,22,25)/t14-,15+/m1/s1
InChIKeyVTJZHMUMDUXMFG-CABCVRRESA-N
MW398.51 g/mol
LogP-0.55
Rot. Bonds9

About (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide

(2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide (PubChem CID 54409944) has the molecular formula C18H34N6O4 and a molecular weight of 398.51 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide
PubChem CID54409944
Molecular FormulaC18H34N6O4
Molecular Weight398.51 g/mol
Exact Mass398.26
IUPAC Name(2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide
SMILESCCCCC[C@H](CC(=O)NO)C(=O)[C@@H]1CNCCN1C(=O)NN1CCNCC1
InChIInChI=1S/C18H34N6O4/c1-2-3-4-5-14(12-16(25)22-28)17(26)15-13-20-8-11-24(15)18(27)21-23-9-6-19-7-10-23/h14-15,19-20,28H,2-13H2,1H3,(H,21,27)(H,22,25)/t14-,15+/m1/s1
InChIKeyVTJZHMUMDUXMFG-CABCVRRESA-N
XLogP-0.55
TPSA126.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide?
The IUPAC name of (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide (CID 54409944) is (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide is CCCCC[C@H](CC(=O)NO)C(=O)[C@@H]1CNCCN1C(=O)NN1CCNCC1.
What is the InChIKey of (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide?
The InChIKey is VTJZHMUMDUXMFG-CABCVRRESA-N. The full InChI is InChI=1S/C18H34N6O4/c1-2-3-4-5-14(12-16(25)22-28)17(26)15-13-20-8-11-24(15)18(27)21-23-9-6-19-7-10-23/h14-15,19-20,28H,2-13H2,1H3,(H,21,27)(H,22,25)/t14-,15+/m1/s1.
What are the key properties of (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide?
(2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide has a molecular weight of 398.51 g/mol, XLogP of -0.55, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide is sourced from PubChem (CID 54409944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).