(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide

C22H33N3O3S2 — CID 162877069

IUPAC(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide
SMILESCSCC(=O)Nc1nc2c(s1)C[C@@]1(C)CC[C@H]([C@H](C)C(=O)NC3CC3)[C@H](O)[C@H]1[C@H]2C
InChIInChI=1S/C22H33N3O3S2/c1-11(20(28)23-13-5-6-13)14-7-8-22(3)9-15-18(12(2)17(22)19(14)27)25-21(30-15)24-16(26)10-29-4/h11-14,17,19,27H,5-10H2,1-4H3,(H,23,28)(H,24,25,26)/t11-,12+,14+,17+,19-,22+/m0/s1
InChIKeyIAVZUSMVEGDFAA-OLKVGKSZSA-N
MW451.66 g/mol
LogP3.41
Rot. Bonds6

About (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide

(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide (PubChem CID 162877069) has the molecular formula C22H33N3O3S2 and a molecular weight of 451.66 g/mol. Its IUPAC name is (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide
PubChem CID162877069
Molecular FormulaC22H33N3O3S2
Molecular Weight451.66 g/mol
Exact Mass451.20
IUPAC Name(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide
SMILESCSCC(=O)Nc1nc2c(s1)C[C@@]1(C)CC[C@H]([C@H](C)C(=O)NC3CC3)[C@H](O)[C@H]1[C@H]2C
InChIInChI=1S/C22H33N3O3S2/c1-11(20(28)23-13-5-6-13)14-7-8-22(3)9-15-18(12(2)17(22)19(14)27)25-21(30-15)24-16(26)10-29-4/h11-14,17,19,27H,5-10H2,1-4H3,(H,23,28)(H,24,25,26)/t11-,12+,14+,17+,19-,22+/m0/s1
InChIKeyIAVZUSMVEGDFAA-OLKVGKSZSA-N
XLogP3.41
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide with MolForge

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Related Compounds

N-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide
CID 3449273
(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide
CID 44716626
2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
CID 3859242
(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 44716745
N-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide
CID 162812881
(2S)-2-[(4S,4aS,5S,6R,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide
CID 11866827
N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2-(dimethylamino)acetamide
CID 163136657
N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 11866712
N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide
CID 11866738
N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 11866705
N-[(4S,4aS,5S,6R,8aS)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide
CID 11866735
N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 11866683

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide?
The IUPAC name of (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide (CID 162877069) is (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide?
The canonical SMILES for (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide is CSCC(=O)Nc1nc2c(s1)C[C@@]1(C)CC[C@H]([C@H](C)C(=O)NC3CC3)[C@H](O)[C@H]1[C@H]2C.
What is the InChIKey of (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide?
The InChIKey is IAVZUSMVEGDFAA-OLKVGKSZSA-N. The full InChI is InChI=1S/C22H33N3O3S2/c1-11(20(28)23-13-5-6-13)14-7-8-22(3)9-15-18(12(2)17(22)19(14)27)25-21(30-15)24-16(26)10-29-4/h11-14,17,19,27H,5-10H2,1-4H3,(H,23,28)(H,24,25,26)/t11-,12+,14+,17+,19-,22+/m0/s1.
What are the key properties of (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide?
(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide has a molecular weight of 451.66 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 162877069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).