(2S)-2-benzamido-N-benzyl-N'-hydroxyoctanediamide

C22H27N3O4 — CID 11315473

IUPAC(2S)-2-benzamido-N-benzyl-N'-hydroxyoctanediamide
SMILESO=C(CCCCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccccc1)NO
InChIInChI=1S/C22H27N3O4/c26-20(25-29)15-9-3-8-14-19(24-21(27)18-12-6-2-7-13-18)22(28)23-16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19,29H,3,8-9,14-16H2,(H,23,28)(H,24,27)(H,25,26)/t19-/m0/s1
InChIKeyHQEGOBBCQUNPMY-IBGZPJMESA-N
MW397.48 g/mol
LogP2.56
Rot. Bonds11

About (2S)-2-benzamido-N-benzyl-N'-hydroxyoctanediamide

(2S)-2-benzamido-N-benzyl-N'-hydroxyoctanediamide (PubChem CID 11315473) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (2S)-2-benzamido-N-benzyl-N'-hydroxyoctanediamide.

Molecular Properties

Compound Name(2S)-2-benzamido-N-benzyl-N'-hydroxyoctanediamide
PubChem CID11315473
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(2S)-2-benzamido-N-benzyl-N'-hydroxyoctanediamide
SMILESO=C(CCCCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccccc1)NO
InChIInChI=1S/C22H27N3O4/c26-20(25-29)15-9-3-8-14-19(24-21(27)18-12-6-2-7-13-18)22(28)23-16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19,29H,3,8-9,14-16H2,(H,23,28)(H,24,27)(H,25,26)/t19-/m0/s1
InChIKeyHQEGOBBCQUNPMY-IBGZPJMESA-N
XLogP2.56
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-benzamido-N-benzyl-N'-hydroxyoctanediamide?
The IUPAC name of (2S)-2-benzamido-N-benzyl-N'-hydroxyoctanediamide (CID 11315473) is (2S)-2-benzamido-N-benzyl-N'-hydroxyoctanediamide.
What is the SMILES notation for (2S)-2-benzamido-N-benzyl-N'-hydroxyoctanediamide?
The canonical SMILES for (2S)-2-benzamido-N-benzyl-N'-hydroxyoctanediamide is O=C(CCCCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccccc1)NO.
What is the InChIKey of (2S)-2-benzamido-N-benzyl-N'-hydroxyoctanediamide?
The InChIKey is HQEGOBBCQUNPMY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N3O4/c26-20(25-29)15-9-3-8-14-19(24-21(27)18-12-6-2-7-13-18)22(28)23-16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19,29H,3,8-9,14-16H2,(H,23,28)(H,24,27)(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-benzamido-N-benzyl-N'-hydroxyoctanediamide?
(2S)-2-benzamido-N-benzyl-N'-hydroxyoctanediamide has a molecular weight of 397.48 g/mol, XLogP of 2.56, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-N-benzyl-N'-hydroxyoctanediamide is sourced from PubChem (CID 11315473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).