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

C27H37N3O5S — CID 11883016

IUPACN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)Nc1cccc(O)c1
InChIInChI=1S/C27H37N3O5S/c1-25(2,3)23(35)30-24-29-22-17(12-21(34)28-15-7-6-8-16(32)11-15)26(4)10-9-20(33)27(5,14-31)19(26)13-18(22)36-24/h6-8,11,17,19-20,31-33H,9-10,12-14H2,1-5H3,(H,28,34)(H,29,30,35)/t17-,19+,20-,26+,27+/m1/s1
InChIKeyCNTYSGLMZORIFG-CLFWJIOASA-N
MW515.68 g/mol
LogP4.28
Rot. Bonds5

About N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-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-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,2-dimethylpropanamide (PubChem CID 11883016) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-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-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,2-dimethylpropanamide
PubChem CID11883016
Molecular FormulaC27H37N3O5S
Molecular Weight515.68 g/mol
Exact Mass515.25
IUPAC NameN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)Nc1cccc(O)c1
InChIInChI=1S/C27H37N3O5S/c1-25(2,3)23(35)30-24-29-22-17(12-21(34)28-15-7-6-8-16(32)11-15)26(4)10-9-20(33)27(5,14-31)19(26)13-18(22)36-24/h6-8,11,17,19-20,31-33H,9-10,12-14H2,1-5H3,(H,28,34)(H,29,30,35)/t17-,19+,20-,26+,27+/m1/s1
InChIKeyCNTYSGLMZORIFG-CLFWJIOASA-N
XLogP4.28
TPSA131.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-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-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-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-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,2-dimethylpropanamide (CID 11883016) is N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-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-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-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-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)Nc1cccc(O)c1.
What is the InChIKey of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,2-dimethylpropanamide?
The InChIKey is CNTYSGLMZORIFG-CLFWJIOASA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-25(2,3)23(35)30-24-29-22-17(12-21(34)28-15-7-6-8-16(32)11-15)26(4)10-9-20(33)27(5,14-31)19(26)13-18(22)36-24/h6-8,11,17,19-20,31-33H,9-10,12-14H2,1-5H3,(H,28,34)(H,29,30,35)/t17-,19+,20-,26+,27+/m1/s1.
What are the key properties of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-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-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,2-dimethylpropanamide has a molecular weight of 515.68 g/mol, XLogP of 4.28, 5 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-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 11883016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).