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

C19H36N2O5S — CID 11269708

IUPACN-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-pentylazetidine-2-carboxamide
SMILESCCCCCC1CNC1C(=O)NC(C(C)C)[C@@H]1O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H36N2O5S/c1-5-6-7-8-11-9-20-13(11)18(25)21-12(10(2)3)17-15(23)14(22)16(24)19(26-17)27-4/h10-17,19-20,22-24H,5-9H2,1-4H3,(H,21,25)/t11?,12?,13?,14-,15+,16+,17+,19+/m1/s1
InChIKeyIYVKECZBVGCDJK-KEIIULJUSA-N
MW404.57 g/mol
LogP0.47
Rot. Bonds9

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

N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-pentylazetidine-2-carboxamide (PubChem CID 11269708) has the molecular formula C19H36N2O5S and a molecular weight of 404.57 g/mol. Its IUPAC name is N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-pentylazetidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-pentylazetidine-2-carboxamide
PubChem CID11269708
Molecular FormulaC19H36N2O5S
Molecular Weight404.57 g/mol
Exact Mass404.23
IUPAC NameN-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-pentylazetidine-2-carboxamide
SMILESCCCCCC1CNC1C(=O)NC(C(C)C)[C@@H]1O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H36N2O5S/c1-5-6-7-8-11-9-20-13(11)18(25)21-12(10(2)3)17-15(23)14(22)16(24)19(26-17)27-4/h10-17,19-20,22-24H,5-9H2,1-4H3,(H,21,25)/t11?,12?,13?,14-,15+,16+,17+,19+/m1/s1
InChIKeyIYVKECZBVGCDJK-KEIIULJUSA-N
XLogP0.47
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.57
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3-pentylazetidine-2-carboxamide
CID 91216790
(2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide
CID 25010201
3-(2-cyclopropylethyl)-N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide
CID 11315627
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3-propylazetidine-2-carboxamide
CID 91175375
(2S,3S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(3-cyclopropylpropyl)azetidine-2-carboxamide
CID 58840646
(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,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride
CID 134129857
(2S,4R)-1-[(2R)-2-hydroxypropyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide
CID 10254420
1-(2-hydroxyethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-pentylpyrrolidine-2-carboxamide
CID 85082150
(5aS,8S,8aS)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 163678905
(2S,4R)-1-(cyanomethyl)-N-[(1R)-2-methyl-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide
CID 89279045
(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

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-pentylazetidine-2-carboxamide?
The IUPAC name of N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-pentylazetidine-2-carboxamide (CID 11269708) is N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-pentylazetidine-2-carboxamide.
What is the SMILES notation for N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-pentylazetidine-2-carboxamide?
The canonical SMILES for N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-pentylazetidine-2-carboxamide is CCCCCC1CNC1C(=O)NC(C(C)C)[C@@H]1O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-pentylazetidine-2-carboxamide?
The InChIKey is IYVKECZBVGCDJK-KEIIULJUSA-N. The full InChI is InChI=1S/C19H36N2O5S/c1-5-6-7-8-11-9-20-13(11)18(25)21-12(10(2)3)17-15(23)14(22)16(24)19(26-17)27-4/h10-17,19-20,22-24H,5-9H2,1-4H3,(H,21,25)/t11?,12?,13?,14-,15+,16+,17+,19+/m1/s1.
What are the key properties of N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-pentylazetidine-2-carboxamide?
N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-pentylazetidine-2-carboxamide has a molecular weight of 404.57 g/mol, XLogP of 0.47, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-pentylazetidine-2-carboxamide is sourced from PubChem (CID 11269708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).