(2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide

C17H25BrN4O4 — CID 11618816

IUPAC(2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc(Br)cn2)CC1)[C@@H](O)C(=O)NO
InChIInChI=1S/C17H25BrN4O4/c1-11(2)9-13(15(23)16(24)20-26)17(25)22-7-5-21(6-8-22)14-4-3-12(18)10-19-14/h3-4,10-11,13,15,23,26H,5-9H2,1-2H3,(H,20,24)/t13-,15+/m0/s1
InChIKeyCOFYIHLUCKOOOA-DZGCQCFKSA-N
MW429.32 g/mol
LogP1.02
Rot. Bonds6

About (2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide

(2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (PubChem CID 11618816) has the molecular formula C17H25BrN4O4 and a molecular weight of 429.32 g/mol. Its IUPAC name is (2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.

Molecular Properties

Compound Name(2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
PubChem CID11618816
Molecular FormulaC17H25BrN4O4
Molecular Weight429.32 g/mol
Exact Mass428.11
IUPAC Name(2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc(Br)cn2)CC1)[C@@H](O)C(=O)NO
InChIInChI=1S/C17H25BrN4O4/c1-11(2)9-13(15(23)16(24)20-26)17(25)22-7-5-21(6-8-22)14-4-3-12(18)10-19-14/h3-4,10-11,13,15,23,26H,5-9H2,1-2H3,(H,20,24)/t13-,15+/m0/s1
InChIKeyCOFYIHLUCKOOOA-DZGCQCFKSA-N
XLogP1.02
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide with MolForge

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Launch Full Analysis

Related Compounds

2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 60945383
3-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-methylpropan-1-one
CID 62668903
(3S)-3-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 88864673
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 54871341
(5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 67333766
(2R)-2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 103929235
2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 55675537
N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55656681
N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide
CID 60547640
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 37407100
4-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propanoylamino]benzamide
CID 55682733
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-(4-methoxyphenyl)propanamide
CID 46444817

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The IUPAC name of (2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (CID 11618816) is (2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.
What is the SMILES notation for (2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The canonical SMILES for (2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is CC(C)C[C@H](C(=O)N1CCN(c2ccc(Br)cn2)CC1)[C@@H](O)C(=O)NO.
What is the InChIKey of (2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The InChIKey is COFYIHLUCKOOOA-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H25BrN4O4/c1-11(2)9-13(15(23)16(24)20-26)17(25)22-7-5-21(6-8-22)14-4-3-12(18)10-19-14/h3-4,10-11,13,15,23,26H,5-9H2,1-2H3,(H,20,24)/t13-,15+/m0/s1.
What are the key properties of (2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
(2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide has a molecular weight of 429.32 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is sourced from PubChem (CID 11618816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).