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

C19H28ClN3O4 — CID 11618194

IUPAC(2S,3S)-3-[(2R)-4-(4-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc(Cl)cc2)C[C@H]1C)[C@H](O)C(=O)NO
InChIInChI=1S/C19H28ClN3O4/c1-12(2)10-16(17(24)18(25)21-27)19(26)23-9-8-22(11-13(23)3)15-6-4-14(20)5-7-15/h4-7,12-13,16-17,24,27H,8-11H2,1-3H3,(H,21,25)/t13-,16+,17+/m1/s1
InChIKeyBGZMZUIWSDVKTP-COXVUDFISA-N
MW397.90 g/mol
LogP1.91
Rot. Bonds6

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

(2S,3S)-3-[(2R)-4-(4-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (PubChem CID 11618194) has the molecular formula C19H28ClN3O4 and a molecular weight of 397.90 g/mol. Its IUPAC name is (2S,3S)-3-[(2R)-4-(4-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.

Molecular Properties

Compound Name(2S,3S)-3-[(2R)-4-(4-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
PubChem CID11618194
Molecular FormulaC19H28ClN3O4
Molecular Weight397.90 g/mol
Exact Mass397.18
IUPAC Name(2S,3S)-3-[(2R)-4-(4-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc(Cl)cc2)C[C@H]1C)[C@H](O)C(=O)NO
InChIInChI=1S/C19H28ClN3O4/c1-12(2)10-16(17(24)18(25)21-27)19(26)23-9-8-22(11-13(23)3)15-6-4-14(20)5-7-15/h4-7,12-13,16-17,24,27H,8-11H2,1-3H3,(H,21,25)/t13-,16+,17+/m1/s1
InChIKeyBGZMZUIWSDVKTP-COXVUDFISA-N
XLogP1.91
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 51.91
H-Bond Donors ≤ 53
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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Related Compounds

(3S)-3-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 88864673
(2S)-3-[4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 143172592
(2S,3S)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide
CID 11597435
(2S,3S)-3-[(2R)-4-(1-benzofuran-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 11531502
N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-4-quinolin-3-ylpiperazine-1-carbonyl]hexanamide
CID 140522547
(2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 87404400
(2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-(5-phenyl-2-pyridinyl)piperazine-1-carbonyl]hexanoic acid
CID 67332579
(2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 11523743
(2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid
CID 67335138
(2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 11618816
(2S)-4-(4-chlorophenyl)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59441355
(2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid
CID 59441072

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2R)-4-(4-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The IUPAC name of (2S,3S)-3-[(2R)-4-(4-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (CID 11618194) is (2S,3S)-3-[(2R)-4-(4-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.
What is the SMILES notation for (2S,3S)-3-[(2R)-4-(4-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The canonical SMILES for (2S,3S)-3-[(2R)-4-(4-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is CC(C)C[C@H](C(=O)N1CCN(c2ccc(Cl)cc2)C[C@H]1C)[C@H](O)C(=O)NO.
What is the InChIKey of (2S,3S)-3-[(2R)-4-(4-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The InChIKey is BGZMZUIWSDVKTP-COXVUDFISA-N. The full InChI is InChI=1S/C19H28ClN3O4/c1-12(2)10-16(17(24)18(25)21-27)19(26)23-9-8-22(11-13(23)3)15-6-4-14(20)5-7-15/h4-7,12-13,16-17,24,27H,8-11H2,1-3H3,(H,21,25)/t13-,16+,17+/m1/s1.
What are the key properties of (2S,3S)-3-[(2R)-4-(4-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
(2S,3S)-3-[(2R)-4-(4-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide has a molecular weight of 397.90 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2R)-4-(4-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is sourced from PubChem (CID 11618194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).