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

C29H39F2N3O5S — CID 7135130

IUPACN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide
SMILESCC(C)C[C@H](CO)NC(=O)C[C@@H]1c2nc(NC(=O)c3c(F)cccc3F)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C29H39F2N3O5S/c1-15(2)10-16(13-35)32-23(38)11-17-25-20(12-21-28(17,3)9-8-22(37)29(21,4)14-36)40-27(33-25)34-26(39)24-18(30)6-5-7-19(24)31/h5-7,15-17,21-22,35-37H,8-14H2,1-4H3,(H,32,38)(H,33,34,39)/t16-,17-,21+,22-,28+,29+/m1/s1
InChIKeyUICDADCTISDETD-WWFAGFLQSA-N
MW579.71 g/mol
LogP4.00
Rot. Bonds9

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

N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide (PubChem CID 7135130) has the molecular formula C29H39F2N3O5S and a molecular weight of 579.71 g/mol. Its IUPAC name is N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide
PubChem CID7135130
Molecular FormulaC29H39F2N3O5S
Molecular Weight579.71 g/mol
Exact Mass579.26
IUPAC NameN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide
SMILESCC(C)C[C@H](CO)NC(=O)C[C@@H]1c2nc(NC(=O)c3c(F)cccc3F)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C29H39F2N3O5S/c1-15(2)10-16(13-35)32-23(38)11-17-25-20(12-21-28(17,3)9-8-22(37)29(21,4)14-36)40-27(33-25)34-26(39)24-18(30)6-5-7-19(24)31/h5-7,15-17,21-22,35-37H,8-14H2,1-4H3,(H,32,38)(H,33,34,39)/t16-,17-,21+,22-,28+,29+/m1/s1
InChIKeyUICDADCTISDETD-WWFAGFLQSA-N
XLogP4.00
TPSA131.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.71
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide (CID 7135130) is N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide is CC(C)C[C@H](CO)NC(=O)C[C@@H]1c2nc(NC(=O)c3c(F)cccc3F)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C.
What is the InChIKey of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide?
The InChIKey is UICDADCTISDETD-WWFAGFLQSA-N. The full InChI is InChI=1S/C29H39F2N3O5S/c1-15(2)10-16(13-35)32-23(38)11-17-25-20(12-21-28(17,3)9-8-22(37)29(21,4)14-36)40-27(33-25)34-26(39)24-18(30)6-5-7-19(24)31/h5-7,15-17,21-22,35-37H,8-14H2,1-4H3,(H,32,38)(H,33,34,39)/t16-,17-,21+,22-,28+,29+/m1/s1.
What are the key properties of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide?
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide has a molecular weight of 579.71 g/mol, XLogP of 4.00, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 7135130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).