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

C23H40N2O8S — CID 58840473

IUPAC4-[(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
SMILESCCC[C@@H]1CCN[C@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC)[C@H](OC(=O)CCC(=O)O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C23H40N2O8S/c1-5-6-13-9-10-24-14(11-13)22(31)25-17(12(2)3)20-18(29)19(30)21(23(33-20)34-4)32-16(28)8-7-15(26)27/h12-14,17-21,23-24,29-30H,5-11H2,1-4H3,(H,25,31)(H,26,27)/t13-,14+,17-,18-,19+,20-,21-,23-/m1/s1
InChIKeyHDCBNUKFXIZSHI-OPPBVOCBSA-N
MW504.65 g/mol
LogP0.88
Rot. Bonds11

About 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

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 (PubChem CID 58840473) has the molecular formula C23H40N2O8S and a molecular weight of 504.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID58840473
Molecular FormulaC23H40N2O8S
Molecular Weight504.65 g/mol
Exact Mass504.25
IUPAC Name4-[(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
SMILESCCC[C@@H]1CCN[C@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC)[C@H](OC(=O)CCC(=O)O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C23H40N2O8S/c1-5-6-13-9-10-24-14(11-13)22(31)25-17(12(2)3)20-18(29)19(30)21(23(33-20)34-4)32-16(28)8-7-15(26)27/h12-14,17-21,23-24,29-30H,5-11H2,1-4H3,(H,25,31)(H,26,27)/t13-,14+,17-,18-,19+,20-,21-,23-/m1/s1
InChIKeyHDCBNUKFXIZSHI-OPPBVOCBSA-N
XLogP0.88
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 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-[(R)-cyclopropyl-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-4-propylpiperidine-2-carboxamide
CID 58840625
(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
[6-[2-chloro-1-[[5-(4,4-difluorobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate
CID 11592891
(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
(2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide
CID 58840515
4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
CID 11396350
[6-[1-[(4-butylpyrrolidine-2-carbonyl)amino]-2-methylpropyl]-4,5-dihydroxy-2-propyloxan-3-yl] hexanoate
CID 11352510
[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4S)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-2-propyloxan-3-yl] hexadecanoate
CID 59988046

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@@H]1CCN[C@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC)[C@H](OC(=O)CCC(=O)O)[C@@H](O)[C@H]2O)C1.
What is the InChIKey of 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?
The InChIKey is HDCBNUKFXIZSHI-OPPBVOCBSA-N. The full InChI is InChI=1S/C23H40N2O8S/c1-5-6-13-9-10-24-14(11-13)22(31)25-17(12(2)3)20-18(29)19(30)21(23(33-20)34-4)32-16(28)8-7-15(26)27/h12-14,17-21,23-24,29-30H,5-11H2,1-4H3,(H,25,31)(H,26,27)/t13-,14+,17-,18-,19+,20-,21-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 504.65 g/mol, XLogP of 0.88, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58840473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).