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]-2,2-dimethylpropanamide

C27H45N3O5S — CID 7135084

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]-2,2-dimethylpropanamide
SMILESCC(C)C[C@H](CO)NC(=O)C[C@@H]1c2nc(NC(=O)C(C)(C)C)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C27H45N3O5S/c1-15(2)10-16(13-31)28-21(34)11-17-22-18(36-24(29-22)30-23(35)25(3,4)5)12-19-26(17,6)9-8-20(33)27(19,7)14-32/h15-17,19-20,31-33H,8-14H2,1-7H3,(H,28,34)(H,29,30,35)/t16-,17-,19+,20-,26+,27+/m1/s1
InChIKeyILGXKEJRRPGSOQ-XUKWMPEPSA-N
MW523.74 g/mol
LogP3.46
Rot. Bonds8

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]-2,2-dimethylpropanamide

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]-2,2-dimethylpropanamide (PubChem CID 7135084) has the molecular formula C27H45N3O5S and a molecular weight of 523.74 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]-2,2-dimethylpropanamide.

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]-2,2-dimethylpropanamide
PubChem CID7135084
Molecular FormulaC27H45N3O5S
Molecular Weight523.74 g/mol
Exact Mass523.31
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]-2,2-dimethylpropanamide
SMILESCC(C)C[C@H](CO)NC(=O)C[C@@H]1c2nc(NC(=O)C(C)(C)C)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C27H45N3O5S/c1-15(2)10-16(13-31)28-21(34)11-17-22-18(36-24(29-22)30-23(35)25(3,4)5)12-19-26(17,6)9-8-20(33)27(19,7)14-32/h15-17,19-20,31-33H,8-14H2,1-7H3,(H,28,34)(H,29,30,35)/t16-,17-,19+,20-,26+,27+/m1/s1
InChIKeyILGXKEJRRPGSOQ-XUKWMPEPSA-N
XLogP3.46
TPSA131.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.74
LogP ≤ 53.46
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]-2,2-dimethylpropanamide 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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide (CID 7135084) 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]-2,2-dimethylpropanamide.
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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide is CC(C)C[C@H](CO)NC(=O)C[C@@H]1c2nc(NC(=O)C(C)(C)C)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]-2,2-dimethylpropanamide?
The InChIKey is ILGXKEJRRPGSOQ-XUKWMPEPSA-N. The full InChI is InChI=1S/C27H45N3O5S/c1-15(2)10-16(13-31)28-21(34)11-17-22-18(36-24(29-22)30-23(35)25(3,4)5)12-19-26(17,6)9-8-20(33)27(19,7)14-32/h15-17,19-20,31-33H,8-14H2,1-7H3,(H,28,34)(H,29,30,35)/t16-,17-,19+,20-,26+,27+/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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide has a molecular weight of 523.74 g/mol, XLogP of 3.46, 8 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 7135084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).