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

C19H33ClN2O5S — CID 11441968

IUPACN-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(2-cyclobutylethyl)azetidine-2-carboxamide
SMILESCS[C@H]1O[C@H](C(NC(=O)C2NCC2CCC2CCC2)C(C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H33ClN2O5S/c1-9(20)12(17-15(24)14(23)16(25)19(27-17)28-2)22-18(26)13-11(8-21-13)7-6-10-4-3-5-10/h9-17,19,21,23-25H,3-8H2,1-2H3,(H,22,26)/t9?,11?,12?,13?,14-,15+,16+,17+,19+/m0/s1
InChIKeyXLNNBHCKTXTCIT-TZXSQGQYSA-N
MW437.00 g/mol
LogP0.44
Rot. Bonds8

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

N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(2-cyclobutylethyl)azetidine-2-carboxamide (PubChem CID 11441968) has the molecular formula C19H33ClN2O5S and a molecular weight of 437.00 g/mol. Its IUPAC name is N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(2-cyclobutylethyl)azetidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(2-cyclobutylethyl)azetidine-2-carboxamide
PubChem CID11441968
Molecular FormulaC19H33ClN2O5S
Molecular Weight437.00 g/mol
Exact Mass436.18
IUPAC NameN-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(2-cyclobutylethyl)azetidine-2-carboxamide
SMILESCS[C@H]1O[C@H](C(NC(=O)C2NCC2CCC2CCC2)C(C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H33ClN2O5S/c1-9(20)12(17-15(24)14(23)16(25)19(27-17)28-2)22-18(26)13-11(8-21-13)7-6-10-4-3-5-10/h9-17,19,21,23-25H,3-8H2,1-2H3,(H,22,26)/t9?,11?,12?,13?,14-,15+,16+,17+,19+/m0/s1
InChIKeyXLNNBHCKTXTCIT-TZXSQGQYSA-N
XLogP0.44
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.00
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(2-cyclobutylethyl)azetidine-2-carboxamide?
The IUPAC name of N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(2-cyclobutylethyl)azetidine-2-carboxamide (CID 11441968) is N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(2-cyclobutylethyl)azetidine-2-carboxamide.
What is the SMILES notation for N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(2-cyclobutylethyl)azetidine-2-carboxamide?
The canonical SMILES for N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(2-cyclobutylethyl)azetidine-2-carboxamide is CS[C@H]1O[C@H](C(NC(=O)C2NCC2CCC2CCC2)C(C)Cl)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(2-cyclobutylethyl)azetidine-2-carboxamide?
The InChIKey is XLNNBHCKTXTCIT-TZXSQGQYSA-N. The full InChI is InChI=1S/C19H33ClN2O5S/c1-9(20)12(17-15(24)14(23)16(25)19(27-17)28-2)22-18(26)13-11(8-21-13)7-6-10-4-3-5-10/h9-17,19,21,23-25H,3-8H2,1-2H3,(H,22,26)/t9?,11?,12?,13?,14-,15+,16+,17+,19+/m0/s1.
What are the key properties of N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(2-cyclobutylethyl)azetidine-2-carboxamide?
N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(2-cyclobutylethyl)azetidine-2-carboxamide has a molecular weight of 437.00 g/mol, XLogP of 0.44, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(2-cyclobutylethyl)azetidine-2-carboxamide is sourced from PubChem (CID 11441968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).