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

C21H34N4O4 — CID 87814537

IUPAC(2S,3S)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCNC[C@@]1(C)c1ccc(N(C)C)cc1)[C@H](O)C(=O)NO
InChIInChI=1S/C21H34N4O4/c1-14(2)12-17(18(26)19(27)23-29)20(28)25-11-10-22-13-21(25,3)15-6-8-16(9-7-15)24(4)5/h6-9,14,17-18,22,26,29H,10-13H2,1-5H3,(H,23,27)/t17-,18-,21-/m0/s1
InChIKeyNPFRGOJKFSMGJI-WFXMLNOXSA-N
MW406.53 g/mol
LogP0.93
Rot. Bonds7

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

(2S,3S)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (PubChem CID 87814537) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is (2S,3S)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.

Molecular Properties

Compound Name(2S,3S)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
PubChem CID87814537
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Name(2S,3S)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCNC[C@@]1(C)c1ccc(N(C)C)cc1)[C@H](O)C(=O)NO
InChIInChI=1S/C21H34N4O4/c1-14(2)12-17(18(26)19(27)23-29)20(28)25-11-10-22-13-21(25,3)15-6-8-16(9-7-15)24(4)5/h6-9,14,17-18,22,26,29H,10-13H2,1-5H3,(H,23,27)/t17-,18-,21-/m0/s1
InChIKeyNPFRGOJKFSMGJI-WFXMLNOXSA-N
XLogP0.93
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3S)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The IUPAC name of (2S,3S)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (CID 87814537) is (2S,3S)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.
What is the SMILES notation for (2S,3S)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The canonical SMILES for (2S,3S)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is CC(C)C[C@H](C(=O)N1CCNC[C@@]1(C)c1ccc(N(C)C)cc1)[C@H](O)C(=O)NO.
What is the InChIKey of (2S,3S)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The InChIKey is NPFRGOJKFSMGJI-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-14(2)12-17(18(26)19(27)23-29)20(28)25-11-10-22-13-21(25,3)15-6-8-16(9-7-15)24(4)5/h6-9,14,17-18,22,26,29H,10-13H2,1-5H3,(H,23,27)/t17-,18-,21-/m0/s1.
What are the key properties of (2S,3S)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
(2S,3S)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide has a molecular weight of 406.53 g/mol, XLogP of 0.93, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is sourced from PubChem (CID 87814537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).