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

C23H35N3O4S — CID 11866738

IUPACN-[(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
SMILESCOCCNC(=O)[C@@H](C)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C23H35N3O4S/c1-12(20(28)24-9-10-30-4)15-7-8-23(3)11-16-18(13(2)17(23)19(15)27)25-22(31-16)26-21(29)14-5-6-14/h12-15,17,19,27H,5-11H2,1-4H3,(H,24,28)(H,25,26,29)/t12-,13-,15+,17+,19-,23+/m0/s1
InChIKeyAUYNZDBCQGTOGS-ISLKZHPPSA-N
MW449.62 g/mol
LogP2.94
Rot. Bonds7

About 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

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 (PubChem CID 11866738) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID11866738
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC NameN-[(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
SMILESCOCCNC(=O)[C@@H](C)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C23H35N3O4S/c1-12(20(28)24-9-10-30-4)15-7-8-23(3)11-16-18(13(2)17(23)19(15)27)25-22(31-16)26-21(29)14-5-6-14/h12-15,17,19,27H,5-11H2,1-4H3,(H,24,28)(H,25,26,29)/t12-,13-,15+,17+,19-,23+/m0/s1
InChIKeyAUYNZDBCQGTOGS-ISLKZHPPSA-N
XLogP2.94
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCNC(=O)[C@@H](C)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of 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?
The InChIKey is AUYNZDBCQGTOGS-ISLKZHPPSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-12(20(28)24-9-10-30-4)15-7-8-23(3)11-16-18(13(2)17(23)19(15)27)25-22(31-16)26-21(29)14-5-6-14/h12-15,17,19,27H,5-11H2,1-4H3,(H,24,28)(H,25,26,29)/t12-,13-,15+,17+,19-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 449.62 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11866738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).