[1-ethoxycarbonyloxy-3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propan-2-yl] ethyl carbonate

C27H31F3N4O9S — CID 59769530

IUPAC[1-ethoxycarbonyloxy-3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propan-2-yl] ethyl carbonate
SMILESCCOC(=O)OCC(CN(C)C(=O)n1c([S@](=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21)OC(=O)OCC
InChIInChI=1S/C27H31F3N4O9S/c1-5-39-25(36)41-14-18(43-26(37)40-6-2)13-33(4)24(35)34-21-10-8-7-9-19(21)32-23(34)44(38)15-20-17(3)22(11-12-31-20)42-16-27(28,29)30/h7-12,18H,5-6,13-16H2,1-4H3/t18?,44-/m1/s1
InChIKeyZWYPPKULOJRHNX-KRDIYMBCSA-N
MW644.62 g/mol
LogP4.60
Rot. Bonds12

About [1-ethoxycarbonyloxy-3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propan-2-yl] ethyl carbonate

[1-ethoxycarbonyloxy-3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propan-2-yl] ethyl carbonate (PubChem CID 59769530) has the molecular formula C27H31F3N4O9S and a molecular weight of 644.62 g/mol. Its IUPAC name is [1-ethoxycarbonyloxy-3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propan-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[1-ethoxycarbonyloxy-3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propan-2-yl] ethyl carbonate
PubChem CID59769530
Molecular FormulaC27H31F3N4O9S
Molecular Weight644.62 g/mol
Exact Mass644.18
IUPAC Name[1-ethoxycarbonyloxy-3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propan-2-yl] ethyl carbonate
SMILESCCOC(=O)OCC(CN(C)C(=O)n1c([S@](=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21)OC(=O)OCC
InChIInChI=1S/C27H31F3N4O9S/c1-5-39-25(36)41-14-18(43-26(37)40-6-2)13-33(4)24(35)34-21-10-8-7-9-19(21)32-23(34)44(38)15-20-17(3)22(11-12-31-20)42-16-27(28,29)30/h7-12,18H,5-6,13-16H2,1-4H3/t18?,44-/m1/s1
InChIKeyZWYPPKULOJRHNX-KRDIYMBCSA-N
XLogP4.60
TPSA148.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.62
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [1-ethoxycarbonyloxy-3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propan-2-yl] ethyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-ethoxycarbonyloxy-3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propan-2-yl] ethyl carbonate?
The IUPAC name of [1-ethoxycarbonyloxy-3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propan-2-yl] ethyl carbonate (CID 59769530) is [1-ethoxycarbonyloxy-3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propan-2-yl] ethyl carbonate.
What is the SMILES notation for [1-ethoxycarbonyloxy-3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propan-2-yl] ethyl carbonate?
The canonical SMILES for [1-ethoxycarbonyloxy-3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propan-2-yl] ethyl carbonate is CCOC(=O)OCC(CN(C)C(=O)n1c([S@](=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21)OC(=O)OCC.
What is the InChIKey of [1-ethoxycarbonyloxy-3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propan-2-yl] ethyl carbonate?
The InChIKey is ZWYPPKULOJRHNX-KRDIYMBCSA-N. The full InChI is InChI=1S/C27H31F3N4O9S/c1-5-39-25(36)41-14-18(43-26(37)40-6-2)13-33(4)24(35)34-21-10-8-7-9-19(21)32-23(34)44(38)15-20-17(3)22(11-12-31-20)42-16-27(28,29)30/h7-12,18H,5-6,13-16H2,1-4H3/t18?,44-/m1/s1.
What are the key properties of [1-ethoxycarbonyloxy-3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propan-2-yl] ethyl carbonate?
[1-ethoxycarbonyloxy-3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propan-2-yl] ethyl carbonate has a molecular weight of 644.62 g/mol, XLogP of 4.60, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethoxycarbonyloxy-3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propan-2-yl] ethyl carbonate is sourced from PubChem (CID 59769530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).