(2S)-N-benzyl-2-[(4-bromobenzoyl)amino]-N'-hydroxyoctanediamide

C22H26BrN3O4 — CID 11477071

IUPAC(2S)-N-benzyl-2-[(4-bromobenzoyl)amino]-N'-hydroxyoctanediamide
SMILESO=C(CCCCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1)NO
InChIInChI=1S/C22H26BrN3O4/c23-18-13-11-17(12-14-18)21(28)25-19(9-5-2-6-10-20(27)26-30)22(29)24-15-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,19,30H,2,5-6,9-10,15H2,(H,24,29)(H,25,28)(H,26,27)/t19-/m0/s1
InChIKeyYFUVYAMRVXKNME-IBGZPJMESA-N
MW476.37 g/mol
LogP3.32
Rot. Bonds11

About (2S)-N-benzyl-2-[(4-bromobenzoyl)amino]-N'-hydroxyoctanediamide

(2S)-N-benzyl-2-[(4-bromobenzoyl)amino]-N'-hydroxyoctanediamide (PubChem CID 11477071) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(4-bromobenzoyl)amino]-N'-hydroxyoctanediamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[(4-bromobenzoyl)amino]-N'-hydroxyoctanediamide
PubChem CID11477071
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC Name(2S)-N-benzyl-2-[(4-bromobenzoyl)amino]-N'-hydroxyoctanediamide
SMILESO=C(CCCCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1)NO
InChIInChI=1S/C22H26BrN3O4/c23-18-13-11-17(12-14-18)21(28)25-19(9-5-2-6-10-20(27)26-30)22(29)24-15-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,19,30H,2,5-6,9-10,15H2,(H,24,29)(H,25,28)(H,26,27)/t19-/m0/s1
InChIKeyYFUVYAMRVXKNME-IBGZPJMESA-N
XLogP3.32
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 53.32
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)-N-benzyl-2-[(4-bromobenzoyl)amino]-N'-hydroxyoctanediamide?
The IUPAC name of (2S)-N-benzyl-2-[(4-bromobenzoyl)amino]-N'-hydroxyoctanediamide (CID 11477071) is (2S)-N-benzyl-2-[(4-bromobenzoyl)amino]-N'-hydroxyoctanediamide.
What is the SMILES notation for (2S)-N-benzyl-2-[(4-bromobenzoyl)amino]-N'-hydroxyoctanediamide?
The canonical SMILES for (2S)-N-benzyl-2-[(4-bromobenzoyl)amino]-N'-hydroxyoctanediamide is O=C(CCCCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1)NO.
What is the InChIKey of (2S)-N-benzyl-2-[(4-bromobenzoyl)amino]-N'-hydroxyoctanediamide?
The InChIKey is YFUVYAMRVXKNME-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26BrN3O4/c23-18-13-11-17(12-14-18)21(28)25-19(9-5-2-6-10-20(27)26-30)22(29)24-15-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,19,30H,2,5-6,9-10,15H2,(H,24,29)(H,25,28)(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[(4-bromobenzoyl)amino]-N'-hydroxyoctanediamide?
(2S)-N-benzyl-2-[(4-bromobenzoyl)amino]-N'-hydroxyoctanediamide has a molecular weight of 476.37 g/mol, XLogP of 3.32, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[(4-bromobenzoyl)amino]-N'-hydroxyoctanediamide is sourced from PubChem (CID 11477071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).