[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,3-thiazolidin-5-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium

C26H45N10O5S+ — CID 166002103

About [(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,3-thiazolidin-5-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium

[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,3-thiazolidin-5-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium (PubChem CID 166002103) has the molecular formula C26H45N10O5S+ and a molecular weight of 609.78 g/mol. Its IUPAC name is [(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,3-thiazolidin-5-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,3-thiazolidin-5-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
• PubChem CID: 166002103
• Molecular Formula: C26H45N10O5S+
• Molecular Weight: 609.78 g/mol
• Exact Mass: 609.33
• IUPAC Name: [(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,3-thiazolidin-5-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
• SMILES: NC(=O)C1C(NC2CNC(C3COC4C(=O)C=C(N5CCOCC5)OC43)S2)NC(N[C@H]2CCCC[C@H]2[NH3+])N2NCNC12
• InChI: InChI=1S/C26H44N10O5S/c27-14-3-1-2-4-15(14)32-26-34-23(19(22(28)38)24-30-12-31-36(24)26)33-17-10-29-25(42-17)13-11-40-21-16(37)9-18(41-20(13)21)35-5-7-39-8-6-35/h9,13-15,17,19-21,23-26,29-34H,1-8,10-12,27H2,(H2,28,38)/p+1/t13?,14-,15+,17?,19?,20?,21?,23?,24?,25?,26?/m1/s1
• InChIKey: CRDCMXMDLDCHRX-LWAYTSQUSA-O
• XLogP: -4.13
• TPSA: 194.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.78
LogP ≤ 5	-4.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,3-thiazolidin-5-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?

The IUPAC name of [(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,3-thiazolidin-5-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium (CID 166002103) is [(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,3-thiazolidin-5-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium.

What is the SMILES notation for [(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,3-thiazolidin-5-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?

The canonical SMILES for [(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,3-thiazolidin-5-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium is NC(=O)C1C(NC2CNC(C3COC4C(=O)C=C(N5CCOCC5)OC43)S2)NC(N[C@H]2CCCC[C@H]2[NH3+])N2NCNC12.

What is the InChIKey of [(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,3-thiazolidin-5-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?

The InChIKey is CRDCMXMDLDCHRX-LWAYTSQUSA-O. The full InChI is InChI=1S/C26H44N10O5S/c27-14-3-1-2-4-15(14)32-26-34-23(19(22(28)38)24-30-12-31-36(24)26)33-17-10-29-25(42-17)13-11-40-21-16(37)9-18(41-20(13)21)35-5-7-39-8-6-35/h9,13-15,17,19-21,23-26,29-34H,1-8,10-12,27H2,(H2,28,38)/p+1/t13?,14-,15+,17?,19?,20?,21?,23?,24?,25?,26?/m1/s1.

What are the key properties of [(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,3-thiazolidin-5-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?

[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,3-thiazolidin-5-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium has a molecular weight of 609.78 g/mol, XLogP of -4.13, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,3-thiazolidin-5-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium is sourced from PubChem (CID 166002103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).