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]-3,3-dimethylbutanamide

C28H39N3O5S — CID 11885045

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]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=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/C28H39N3O5S/c1-26(2,3)14-23(36)30-25-31-24-18(12-22(35)29-16-7-6-8-17(33)11-16)27(4)10-9-21(34)28(5,15-32)20(27)13-19(24)37-25/h6-8,11,18,20-21,32-34H,9-10,12-15H2,1-5H3,(H,29,35)(H,30,31,36)/t18-,20+,21-,27+,28+/m1/s1
InChIKeyBZNXCKDYJSMOAA-IOKADBLRSA-N
MW529.70 g/mol
LogP4.67
Rot. Bonds6

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]-3,3-dimethylbutanamide

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]-3,3-dimethylbutanamide (PubChem CID 11885045) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 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]-3,3-dimethylbutanamide.

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]-3,3-dimethylbutanamide
PubChem CID11885045
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
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]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=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/C28H39N3O5S/c1-26(2,3)14-23(36)30-25-31-24-18(12-22(35)29-16-7-6-8-17(33)11-16)27(4)10-9-21(34)28(5,15-32)20(27)13-19(24)37-25/h6-8,11,18,20-21,32-34H,9-10,12-15H2,1-5H3,(H,29,35)(H,30,31,36)/t18-,20+,21-,27+,28+/m1/s1
InChIKeyBZNXCKDYJSMOAA-IOKADBLRSA-N
XLogP4.67
TPSA131.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 54.67
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]-3,3-dimethylbutanamide 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]-3,3-dimethylbutanamide?
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]-3,3-dimethylbutanamide (CID 11885045) 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]-3,3-dimethylbutanamide.
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]-3,3-dimethylbutanamide?
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]-3,3-dimethylbutanamide is CC(C)(C)CC(=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]-3,3-dimethylbutanamide?
The InChIKey is BZNXCKDYJSMOAA-IOKADBLRSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-26(2,3)14-23(36)30-25-31-24-18(12-22(35)29-16-7-6-8-17(33)11-16)27(4)10-9-21(34)28(5,15-32)20(27)13-19(24)37-25/h6-8,11,18,20-21,32-34H,9-10,12-15H2,1-5H3,(H,29,35)(H,30,31,36)/t18-,20+,21-,27+,28+/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]-3,3-dimethylbutanamide?
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]-3,3-dimethylbutanamide has a molecular weight of 529.70 g/mol, XLogP of 4.67, 6 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]-3,3-dimethylbutanamide is sourced from PubChem (CID 11885045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).