(2S)-N-(3-bromophenyl)-2-(butanoylamino)-N'-hydroxyheptanediamide

C17H24BrN3O4 — CID 139378197

IUPAC(2S)-N-(3-bromophenyl)-2-(butanoylamino)-N'-hydroxyheptanediamide
SMILESCCCC(=O)N[C@@H](CCCCC(=O)NO)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C17H24BrN3O4/c1-2-6-15(22)20-14(9-3-4-10-16(23)21-25)17(24)19-13-8-5-7-12(18)11-13/h5,7-8,11,14,25H,2-4,6,9-10H2,1H3,(H,19,24)(H,20,22)(H,21,23)/t14-/m0/s1
InChIKeyCILNDJCUHGIILB-AWEZNQCLSA-N
MW414.30 g/mol
LogP2.74
Rot. Bonds10

About (2S)-N-(3-bromophenyl)-2-(butanoylamino)-N'-hydroxyheptanediamide

(2S)-N-(3-bromophenyl)-2-(butanoylamino)-N'-hydroxyheptanediamide (PubChem CID 139378197) has the molecular formula C17H24BrN3O4 and a molecular weight of 414.30 g/mol. Its IUPAC name is (2S)-N-(3-bromophenyl)-2-(butanoylamino)-N'-hydroxyheptanediamide.

Molecular Properties

Compound Name(2S)-N-(3-bromophenyl)-2-(butanoylamino)-N'-hydroxyheptanediamide
PubChem CID139378197
Molecular FormulaC17H24BrN3O4
Molecular Weight414.30 g/mol
Exact Mass413.10
IUPAC Name(2S)-N-(3-bromophenyl)-2-(butanoylamino)-N'-hydroxyheptanediamide
SMILESCCCC(=O)N[C@@H](CCCCC(=O)NO)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C17H24BrN3O4/c1-2-6-15(22)20-14(9-3-4-10-16(23)21-25)17(24)19-13-8-5-7-12(18)11-13/h5,7-8,11,14,25H,2-4,6,9-10H2,1H3,(H,19,24)(H,20,22)(H,21,23)/t14-/m0/s1
InChIKeyCILNDJCUHGIILB-AWEZNQCLSA-N
XLogP2.74
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 52.74
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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Related Compounds

2-(3-bromoanilino)-N-hydroxyacetamide
CID 145950151
N-(3-bromophenyl)-5-oxopyrrolidine-2-carboxamide
CID 3124662
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-hydroxyheptanamide
CID 662672
2-(3-Bromo-phenylamino)-4-methyl-pentanoic acid cyanomethyl-amide
CID 44393616
(2S)-2-[(2-bromophenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 71584426
(2S)-2-[(3-bromophenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 71584554
(2S)-N'-hydroxy-2-[[(2S)-6-oxopiperidine-2-carbonyl]amino]-N-phenyloctanediamide
CID 72946640
N-(2-bromophenyl)-N'-hydroxyoctanediamide
CID 46205437
2-(4-bromoanilino)-N-hydroxyacetamide
CID 145953083
Acetamide, N-(3-bromophenyl)-2-(diethylamino)-, monohydrochloride
CID 2946364
N-[2-(3-bromoanilino)-2-oxoethyl]-2-phenylacetamide
CID 2470173
N'-(3-bromophenyl)-N,N-diethylethanediamide
CID 2194105

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-bromophenyl)-2-(butanoylamino)-N'-hydroxyheptanediamide?
The IUPAC name of (2S)-N-(3-bromophenyl)-2-(butanoylamino)-N'-hydroxyheptanediamide (CID 139378197) is (2S)-N-(3-bromophenyl)-2-(butanoylamino)-N'-hydroxyheptanediamide.
What is the SMILES notation for (2S)-N-(3-bromophenyl)-2-(butanoylamino)-N'-hydroxyheptanediamide?
The canonical SMILES for (2S)-N-(3-bromophenyl)-2-(butanoylamino)-N'-hydroxyheptanediamide is CCCC(=O)N[C@@H](CCCCC(=O)NO)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of (2S)-N-(3-bromophenyl)-2-(butanoylamino)-N'-hydroxyheptanediamide?
The InChIKey is CILNDJCUHGIILB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24BrN3O4/c1-2-6-15(22)20-14(9-3-4-10-16(23)21-25)17(24)19-13-8-5-7-12(18)11-13/h5,7-8,11,14,25H,2-4,6,9-10H2,1H3,(H,19,24)(H,20,22)(H,21,23)/t14-/m0/s1.
What are the key properties of (2S)-N-(3-bromophenyl)-2-(butanoylamino)-N'-hydroxyheptanediamide?
(2S)-N-(3-bromophenyl)-2-(butanoylamino)-N'-hydroxyheptanediamide has a molecular weight of 414.30 g/mol, XLogP of 2.74, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-bromophenyl)-2-(butanoylamino)-N'-hydroxyheptanediamide is sourced from PubChem (CID 139378197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).