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

C19H28ClN3O4 — CID 87814417

IUPAC(2S,3S)-3-[(2R)-2-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCNC[C@@]1(C)c1cccc(Cl)c1)[C@H](O)C(=O)NO
InChIInChI=1S/C19H28ClN3O4/c1-12(2)9-15(16(24)17(25)22-27)18(26)23-8-7-21-11-19(23,3)13-5-4-6-14(20)10-13/h4-6,10,12,15-16,21,24,27H,7-9,11H2,1-3H3,(H,22,25)/t15-,16-,19-/m0/s1
InChIKeyNXJVDYFSRPFFAZ-BXWFABGCSA-N
MW397.90 g/mol
LogP1.52
Rot. Bonds6

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

(2S,3S)-3-[(2R)-2-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (PubChem CID 87814417) has the molecular formula C19H28ClN3O4 and a molecular weight of 397.90 g/mol. Its IUPAC name is (2S,3S)-3-[(2R)-2-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.

Molecular Properties

Compound Name(2S,3S)-3-[(2R)-2-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
PubChem CID87814417
Molecular FormulaC19H28ClN3O4
Molecular Weight397.90 g/mol
Exact Mass397.18
IUPAC Name(2S,3S)-3-[(2R)-2-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCNC[C@@]1(C)c1cccc(Cl)c1)[C@H](O)C(=O)NO
InChIInChI=1S/C19H28ClN3O4/c1-12(2)9-15(16(24)17(25)22-27)18(26)23-8-7-21-11-19(23,3)13-5-4-6-14(20)10-13/h4-6,10,12,15-16,21,24,27H,7-9,11H2,1-3H3,(H,22,25)/t15-,16-,19-/m0/s1
InChIKeyNXJVDYFSRPFFAZ-BXWFABGCSA-N
XLogP1.52
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (2S,3S)-3-[(2R)-2-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The IUPAC name of (2S,3S)-3-[(2R)-2-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (CID 87814417) is (2S,3S)-3-[(2R)-2-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.
What is the SMILES notation for (2S,3S)-3-[(2R)-2-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The canonical SMILES for (2S,3S)-3-[(2R)-2-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is CC(C)C[C@H](C(=O)N1CCNC[C@@]1(C)c1cccc(Cl)c1)[C@H](O)C(=O)NO.
What is the InChIKey of (2S,3S)-3-[(2R)-2-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The InChIKey is NXJVDYFSRPFFAZ-BXWFABGCSA-N. The full InChI is InChI=1S/C19H28ClN3O4/c1-12(2)9-15(16(24)17(25)22-27)18(26)23-8-7-21-11-19(23,3)13-5-4-6-14(20)10-13/h4-6,10,12,15-16,21,24,27H,7-9,11H2,1-3H3,(H,22,25)/t15-,16-,19-/m0/s1.
What are the key properties of (2S,3S)-3-[(2R)-2-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
(2S,3S)-3-[(2R)-2-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide has a molecular weight of 397.90 g/mol, XLogP of 1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2R)-2-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is sourced from PubChem (CID 87814417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).