(3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one

C24H36N2O5S — CID 139513891

IUPAC(3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
SMILESCOCO[C@@]1(Cc2cc(OCCC3CC3)ccn2)C(=O)N(COC)[C@H]1CSCC1CCC1
InChIInChI=1S/C24H36N2O5S/c1-28-16-26-22(15-32-14-19-4-3-5-19)24(23(26)27,31-17-29-2)13-20-12-21(8-10-25-20)30-11-9-18-6-7-18/h8,10,12,18-19,22H,3-7,9,11,13-17H2,1-2H3/t22-,24+/m0/s1
InChIKeyNBSSBIQFNZGWQY-LADGPHEKSA-N
MW464.63 g/mol
LogP3.51
Rot. Bonds15

About (3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one

(3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one (PubChem CID 139513891) has the molecular formula C24H36N2O5S and a molecular weight of 464.63 g/mol. Its IUPAC name is (3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
PubChem CID139513891
Molecular FormulaC24H36N2O5S
Molecular Weight464.63 g/mol
Exact Mass464.23
IUPAC Name(3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
SMILESCOCO[C@@]1(Cc2cc(OCCC3CC3)ccn2)C(=O)N(COC)[C@H]1CSCC1CCC1
InChIInChI=1S/C24H36N2O5S/c1-28-16-26-22(15-32-14-19-4-3-5-19)24(23(26)27,31-17-29-2)13-20-12-21(8-10-25-20)30-11-9-18-6-7-18/h8,10,12,18-19,22H,3-7,9,11,13-17H2,1-2H3/t22-,24+/m0/s1
InChIKeyNBSSBIQFNZGWQY-LADGPHEKSA-N
XLogP3.51
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?
The IUPAC name of (3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one (CID 139513891) is (3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one.
What is the SMILES notation for (3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?
The canonical SMILES for (3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one is COCO[C@@]1(Cc2cc(OCCC3CC3)ccn2)C(=O)N(COC)[C@H]1CSCC1CCC1.
What is the InChIKey of (3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?
The InChIKey is NBSSBIQFNZGWQY-LADGPHEKSA-N. The full InChI is InChI=1S/C24H36N2O5S/c1-28-16-26-22(15-32-14-19-4-3-5-19)24(23(26)27,31-17-29-2)13-20-12-21(8-10-25-20)30-11-9-18-6-7-18/h8,10,12,18-19,22H,3-7,9,11,13-17H2,1-2H3/t22-,24+/m0/s1.
What are the key properties of (3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?
(3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one has a molecular weight of 464.63 g/mol, XLogP of 3.51, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one is sourced from PubChem (CID 139513891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).