(2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide

C21H39N3O6S — CID 91181722

IUPAC(2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
SMILESCCON=CCC[C@@H]1CCN[C@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C21H39N3O6S/c1-5-29-23-9-6-7-13-8-10-22-14(11-13)20(28)24-15(12(2)3)19-17(26)16(25)18(27)21(30-19)31-4/h9,12-19,21-22,25-27H,5-8,10-11H2,1-4H3,(H,24,28)/t13-,14+,15-,16+,17-,18-,19-,21-/m1/s1
InChIKeyXIMHZYAPAGVPED-DERXAXJCSA-N
MW461.63 g/mol
LogP0.47
Rot. Bonds10

About (2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide

(2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide (PubChem CID 91181722) has the molecular formula C21H39N3O6S and a molecular weight of 461.63 g/mol. Its IUPAC name is (2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
PubChem CID91181722
Molecular FormulaC21H39N3O6S
Molecular Weight461.63 g/mol
Exact Mass461.26
IUPAC Name(2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
SMILESCCON=CCC[C@@H]1CCN[C@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C21H39N3O6S/c1-5-29-23-9-6-7-13-8-10-22-14(11-13)20(28)24-15(12(2)3)19-17(26)16(25)18(27)21(30-19)31-4/h9,12-19,21-22,25-27H,5-8,10-11H2,1-4H3,(H,24,28)/t13-,14+,15-,16+,17-,18-,19-,21-/m1/s1
InChIKeyXIMHZYAPAGVPED-DERXAXJCSA-N
XLogP0.47
TPSA132.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S,4R)-4-butyl-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
CID 11742788
(2S,4R)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-propoxypropyl)piperidine-2-carboxamide
CID 58840451
4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
CID 11294272
N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide
CID 72753113
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclopropylethyl)piperidine-2-carboxamide
CID 58840623
4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
CID 11396350
(5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]azepane-2-carboxamide
CID 58667946
4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4R)-4-propylpiperidine-2-carbonyl]amino]propyl]-2-methylsulfanyloxan-3-yl]oxy-4-oxobutanoic acid
CID 58840473
(2S,4R)-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
CID 58840526
4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
CID 11352264
(2S,4R)-N-[(R)-cyclopropyl-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-4-propylpiperidine-2-carboxamide
CID 58840625
4-(3,3-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
CID 85115946

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide (CID 91181722) is (2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide is CCON=CCC[C@@H]1CCN[C@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1.
What is the InChIKey of (2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide?
The InChIKey is XIMHZYAPAGVPED-DERXAXJCSA-N. The full InChI is InChI=1S/C21H39N3O6S/c1-5-29-23-9-6-7-13-8-10-22-14(11-13)20(28)24-15(12(2)3)19-17(26)16(25)18(27)21(30-19)31-4/h9,12-19,21-22,25-27H,5-8,10-11H2,1-4H3,(H,24,28)/t13-,14+,15-,16+,17-,18-,19-,21-/m1/s1.
What are the key properties of (2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide?
(2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide has a molecular weight of 461.63 g/mol, XLogP of 0.47, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide is sourced from PubChem (CID 91181722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).