2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide

C27H39N3O4S — CID 7156516

IUPAC2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide
SMILESCC(C)C[C@H](CO)NC(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C27H39N3O4S/c1-16(2)10-18(14-31)29-23(34)11-19-24-20(35-25(30-24)17-6-5-9-28-13-17)12-21-26(19,3)8-7-22(33)27(21,4)15-32/h5-6,9,13,16,18-19,21-22,31-33H,7-8,10-12,14-15H2,1-4H3,(H,29,34)/t18-,19-,21+,22-,26+,27+/m1/s1
InChIKeyVKVMYFURPCLUCL-YAMABYNBSA-N
MW501.69 g/mol
LogP3.53
Rot. Bonds8

About 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide

2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide (PubChem CID 7156516) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide
PubChem CID7156516
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC Name2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide
SMILESCC(C)C[C@H](CO)NC(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C27H39N3O4S/c1-16(2)10-18(14-31)29-23(34)11-19-24-20(35-25(30-24)17-6-5-9-28-13-17)12-21-26(19,3)8-7-22(33)27(21,4)15-32/h5-6,9,13,16,18-19,21-22,31-33H,7-8,10-12,14-15H2,1-4H3,(H,29,34)/t18-,19-,21+,22-,26+,27+/m1/s1
InChIKeyVKVMYFURPCLUCL-YAMABYNBSA-N
XLogP3.53
TPSA115.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide 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-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide?
The IUPAC name of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide (CID 7156516) is 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide.
What is the SMILES notation for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide?
The canonical SMILES for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide is CC(C)C[C@H](CO)NC(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C.
What is the InChIKey of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide?
The InChIKey is VKVMYFURPCLUCL-YAMABYNBSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-16(2)10-18(14-31)29-23(34)11-19-24-20(35-25(30-24)17-6-5-9-28-13-17)12-21-26(19,3)8-7-22(33)27(21,4)15-32/h5-6,9,13,16,18-19,21-22,31-33H,7-8,10-12,14-15H2,1-4H3,(H,29,34)/t18-,19-,21+,22-,26+,27+/m1/s1.
What are the key properties of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide?
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide has a molecular weight of 501.69 g/mol, XLogP of 3.53, 8 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-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide is sourced from PubChem (CID 7156516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).