(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

C22H42N2O6S — CID 58840451

IUPAC(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
SMILESCCCOCCC[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/C22H42N2O6S/c1-5-10-29-11-6-7-14-8-9-23-15(12-14)21(28)24-16(13(2)3)20-18(26)17(25)19(27)22(30-20)31-4/h13-20,22-23,25-27H,5-12H2,1-4H3,(H,24,28)/t14-,15+,16-,17+,18-,19-,20-,22-/m1/s1
InChIKeyRZEXRDXJTLATJL-JNEJITLRSA-N
MW462.65 g/mol
LogP0.87
Rot. Bonds11

About (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

(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 (PubChem CID 58840451) has the molecular formula C22H42N2O6S and a molecular weight of 462.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58840451
Molecular FormulaC22H42N2O6S
Molecular Weight462.65 g/mol
Exact Mass462.28
IUPAC Name(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
SMILESCCCOCCC[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/C22H42N2O6S/c1-5-10-29-11-6-7-14-8-9-23-15(12-14)21(28)24-16(13(2)3)20-18(26)17(25)19(27)22(30-20)31-4/h13-20,22-23,25-27H,5-12H2,1-4H3,(H,24,28)/t14-,15+,16-,17+,18-,19-,20-,22-/m1/s1
InChIKeyRZEXRDXJTLATJL-JNEJITLRSA-N
XLogP0.87
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.65
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCOCCC[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)-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?
The InChIKey is RZEXRDXJTLATJL-JNEJITLRSA-N. The full InChI is InChI=1S/C22H42N2O6S/c1-5-10-29-11-6-7-14-8-9-23-15(12-14)21(28)24-16(13(2)3)20-18(26)17(25)19(27)22(30-20)31-4/h13-20,22-23,25-27H,5-12H2,1-4H3,(H,24,28)/t14-,15+,16-,17+,18-,19-,20-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.65 g/mol, XLogP of 0.87, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58840451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).