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]hexanamide

C28H39N3O5S — CID 11885092

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]hexanamide
SMILESCCCCCC(=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/c1-4-5-6-10-23(35)30-26-31-25-19(14-24(36)29-17-8-7-9-18(33)13-17)27(2)12-11-22(34)28(3,16-32)21(27)15-20(25)37-26/h7-9,13,19,21-22,32-34H,4-6,10-12,14-16H2,1-3H3,(H,29,36)(H,30,31,35)/t19-,21+,22-,27+,28+/m1/s1
InChIKeyRNQGIIPLQFNEAM-JEPPUSMKSA-N
MW529.70 g/mol
LogP4.81
Rot. Bonds9

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]hexanamide

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]hexanamide (PubChem CID 11885092) 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]hexanamide.

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]hexanamide
PubChem CID11885092
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]hexanamide
SMILESCCCCCC(=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/c1-4-5-6-10-23(35)30-26-31-25-19(14-24(36)29-17-8-7-9-18(33)13-17)27(2)12-11-22(34)28(3,16-32)21(27)15-20(25)37-26/h7-9,13,19,21-22,32-34H,4-6,10-12,14-16H2,1-3H3,(H,29,36)(H,30,31,35)/t19-,21+,22-,27+,28+/m1/s1
InChIKeyRNQGIIPLQFNEAM-JEPPUSMKSA-N
XLogP4.81
TPSA131.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 54.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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]hexanamide 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]hexanamide?
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]hexanamide (CID 11885092) 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]hexanamide.
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]hexanamide?
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]hexanamide is CCCCCC(=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]hexanamide?
The InChIKey is RNQGIIPLQFNEAM-JEPPUSMKSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-4-5-6-10-23(35)30-26-31-25-19(14-24(36)29-17-8-7-9-18(33)13-17)27(2)12-11-22(34)28(3,16-32)21(27)15-20(25)37-26/h7-9,13,19,21-22,32-34H,4-6,10-12,14-16H2,1-3H3,(H,29,36)(H,30,31,35)/t19-,21+,22-,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]hexanamide?
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]hexanamide has a molecular weight of 529.70 g/mol, XLogP of 4.81, 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-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]hexanamide is sourced from PubChem (CID 11885092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).