2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid

C24H30N2O6S — CID 11882956

IUPAC2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
SMILESC[C@]1(CO)[C@H]2Cc3sc(NC(=O)COc4ccccc4)nc3[C@@H](CC(=O)O)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C24H30N2O6S/c1-23-9-8-18(28)24(2,13-27)17(23)11-16-21(15(23)10-20(30)31)26-22(33-16)25-19(29)12-32-14-6-4-3-5-7-14/h3-7,15,17-18,27-28H,8-13H2,1-2H3,(H,30,31)(H,25,26,29)/t15-,17+,18-,23+,24+/m1/s1
InChIKeySJXZDJLOKGERDU-FJPMOXAOSA-N
MW474.58 g/mol
LogP3.05
Rot. Bonds7

About 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid

2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid (PubChem CID 11882956) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
PubChem CID11882956
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
SMILESC[C@]1(CO)[C@H]2Cc3sc(NC(=O)COc4ccccc4)nc3[C@@H](CC(=O)O)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C24H30N2O6S/c1-23-9-8-18(28)24(2,13-27)17(23)11-16-21(15(23)10-20(30)31)26-22(33-16)25-19(29)12-32-14-6-4-3-5-7-14/h3-7,15,17-18,27-28H,8-13H2,1-2H3,(H,30,31)(H,25,26,29)/t15-,17+,18-,23+,24+/m1/s1
InChIKeySJXZDJLOKGERDU-FJPMOXAOSA-N
XLogP3.05
TPSA128.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?
The IUPAC name of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid (CID 11882956) is 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?
The canonical SMILES for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid is C[C@]1(CO)[C@H]2Cc3sc(NC(=O)COc4ccccc4)nc3[C@@H](CC(=O)O)[C@]2(C)CC[C@H]1O.
What is the InChIKey of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?
The InChIKey is SJXZDJLOKGERDU-FJPMOXAOSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-23-9-8-18(28)24(2,13-27)17(23)11-16-21(15(23)10-20(30)31)26-22(33-16)25-19(29)12-32-14-6-4-3-5-7-14/h3-7,15,17-18,27-28H,8-13H2,1-2H3,(H,30,31)(H,25,26,29)/t15-,17+,18-,23+,24+/m1/s1.
What are the key properties of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid has a molecular weight of 474.58 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid is sourced from PubChem (CID 11882956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).