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

C19H34N2O5S — CID 11315627

IUPAC3-(2-cyclopropylethyl)-N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide
SMILESCS[C@@H]1O[C@@H](C(NC(=O)C2NCC2CCC2CC2)C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H34N2O5S/c1-9(2)12(17-15(23)14(22)16(24)19(26-17)27-3)21-18(25)13-11(8-20-13)7-6-10-4-5-10/h9-17,19-20,22-24H,4-8H2,1-3H3,(H,21,25)/t11?,12?,13?,14-,15+,16+,17+,19+/m1/s1
InChIKeyHBPIZKFMGNYIGI-KEIIULJUSA-N
MW402.56 g/mol
LogP0.08
Rot. Bonds8

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

3-(2-cyclopropylethyl)-N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide (PubChem CID 11315627) has the molecular formula C19H34N2O5S and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-(2-cyclopropylethyl)-N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name3-(2-cyclopropylethyl)-N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide
PubChem CID11315627
Molecular FormulaC19H34N2O5S
Molecular Weight402.56 g/mol
Exact Mass402.22
IUPAC Name3-(2-cyclopropylethyl)-N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide
SMILESCS[C@@H]1O[C@@H](C(NC(=O)C2NCC2CCC2CC2)C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H34N2O5S/c1-9(2)12(17-15(23)14(22)16(24)19(26-17)27-3)21-18(25)13-11(8-20-13)7-6-10-4-5-10/h9-17,19-20,22-24H,4-8H2,1-3H3,(H,21,25)/t11?,12?,13?,14-,15+,16+,17+,19+/m1/s1
InChIKeyHBPIZKFMGNYIGI-KEIIULJUSA-N
XLogP0.08
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethyl)-N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide?
The IUPAC name of 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) is 3-(2-cyclopropylethyl)-N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide.
What is the SMILES notation for 3-(2-cyclopropylethyl)-N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide?
The canonical SMILES for 3-(2-cyclopropylethyl)-N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide is CS[C@@H]1O[C@@H](C(NC(=O)C2NCC2CCC2CC2)C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-(2-cyclopropylethyl)-N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide?
The InChIKey is HBPIZKFMGNYIGI-KEIIULJUSA-N. The full InChI is InChI=1S/C19H34N2O5S/c1-9(2)12(17-15(23)14(22)16(24)19(26-17)27-3)21-18(25)13-11(8-20-13)7-6-10-4-5-10/h9-17,19-20,22-24H,4-8H2,1-3H3,(H,21,25)/t11?,12?,13?,14-,15+,16+,17+,19+/m1/s1.
What are the key properties of 3-(2-cyclopropylethyl)-N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide?
3-(2-cyclopropylethyl)-N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide has a molecular weight of 402.56 g/mol, XLogP of 0.08, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethyl)-N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide is sourced from PubChem (CID 11315627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).