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

C31H43N3O4S — CID 11882989

IUPACN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-tert-butylbenzamide
SMILESC=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C31H43N3O4S/c1-8-15-34(7)25(37)16-21-26-22(17-23-30(21,5)14-13-24(36)31(23,6)18-35)39-28(32-26)33-27(38)19-9-11-20(12-10-19)29(2,3)4/h8-12,21,23-24,35-36H,1,13-18H2,2-7H3,(H,32,33,38)/t21-,23+,24-,30+,31+/m1/s1
InChIKeyWCGSBTYWKSFTDF-CVMQZHLPSA-N
MW553.77 g/mol
LogP5.14
Rot. Bonds7

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

N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-tert-butylbenzamide (PubChem CID 11882989) has the molecular formula C31H43N3O4S and a molecular weight of 553.77 g/mol. Its IUPAC name is N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-tert-butylbenzamide
PubChem CID11882989
Molecular FormulaC31H43N3O4S
Molecular Weight553.77 g/mol
Exact Mass553.30
IUPAC NameN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-tert-butylbenzamide
SMILESC=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C31H43N3O4S/c1-8-15-34(7)25(37)16-21-26-22(17-23-30(21,5)14-13-24(36)31(23,6)18-35)39-28(32-26)33-27(38)19-9-11-20(12-10-19)29(2,3)4/h8-12,21,23-24,35-36H,1,13-18H2,2-7H3,(H,32,33,38)/t21-,23+,24-,30+,31+/m1/s1
InChIKeyWCGSBTYWKSFTDF-CVMQZHLPSA-N
XLogP5.14
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.77
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-tert-butylbenzamide 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)-4a,8-dimethyl-4-[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-tert-butylbenzamide (CID 11882989) is N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-tert-butylbenzamide is C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3ccc(C(C)(C)C)cc3)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)-4a,8-dimethyl-4-[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-tert-butylbenzamide?
The InChIKey is WCGSBTYWKSFTDF-CVMQZHLPSA-N. The full InChI is InChI=1S/C31H43N3O4S/c1-8-15-34(7)25(37)16-21-26-22(17-23-30(21,5)14-13-24(36)31(23,6)18-35)39-28(32-26)33-27(38)19-9-11-20(12-10-19)29(2,3)4/h8-12,21,23-24,35-36H,1,13-18H2,2-7H3,(H,32,33,38)/t21-,23+,24-,30+,31+/m1/s1.
What are the key properties of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-tert-butylbenzamide?
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-tert-butylbenzamide has a molecular weight of 553.77 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 11882989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).