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

C18H27ClN4O4 — CID 88864673

IUPAC(3S)-3-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc(Cl)cn2)C[C@H]1C)C(O)C(=O)NO
InChIInChI=1S/C18H27ClN4O4/c1-11(2)8-14(16(24)17(25)21-27)18(26)23-7-6-22(10-12(23)3)15-5-4-13(19)9-20-15/h4-5,9,11-12,14,16,24,27H,6-8,10H2,1-3H3,(H,21,25)/t12-,14+,16?/m1/s1
InChIKeyXKDZQWIGQUPITR-SCYXSXAHSA-N
MW398.89 g/mol
LogP1.30
Rot. Bonds6

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

(3S)-3-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (PubChem CID 88864673) has the molecular formula C18H27ClN4O4 and a molecular weight of 398.89 g/mol. Its IUPAC name is (3S)-3-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.

Molecular Properties

Compound Name(3S)-3-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
PubChem CID88864673
Molecular FormulaC18H27ClN4O4
Molecular Weight398.89 g/mol
Exact Mass398.17
IUPAC Name(3S)-3-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc(Cl)cn2)C[C@H]1C)C(O)C(=O)NO
InChIInChI=1S/C18H27ClN4O4/c1-11(2)8-14(16(24)17(25)21-27)18(26)23-7-6-22(10-12(23)3)15-5-4-13(19)9-20-15/h4-5,9,11-12,14,16,24,27H,6-8,10H2,1-3H3,(H,21,25)/t12-,14+,16?/m1/s1
InChIKeyXKDZQWIGQUPITR-SCYXSXAHSA-N
XLogP1.30
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 51.30
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The IUPAC name of (3S)-3-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (CID 88864673) is (3S)-3-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.
What is the SMILES notation for (3S)-3-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The canonical SMILES for (3S)-3-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is CC(C)C[C@H](C(=O)N1CCN(c2ccc(Cl)cn2)C[C@H]1C)C(O)C(=O)NO.
What is the InChIKey of (3S)-3-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The InChIKey is XKDZQWIGQUPITR-SCYXSXAHSA-N. The full InChI is InChI=1S/C18H27ClN4O4/c1-11(2)8-14(16(24)17(25)21-27)18(26)23-7-6-22(10-12(23)3)15-5-4-13(19)9-20-15/h4-5,9,11-12,14,16,24,27H,6-8,10H2,1-3H3,(H,21,25)/t12-,14+,16?/m1/s1.
What are the key properties of (3S)-3-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
(3S)-3-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide has a molecular weight of 398.89 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is sourced from PubChem (CID 88864673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).