3-O-[1-[(4-methylbenzoyl)-propan-2-ylamino]-1-oxopropan-2-yl] 5-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 1-fluoro-1,3-dimethylheptane-1,3,5-tricarboxylate

C42H65F4NO9 — CID 134463350

IUPAC3-O-[1-[(4-methylbenzoyl)-propan-2-ylamino]-1-oxopropan-2-yl] 5-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 1-fluoro-1,3-dimethylheptane-1,3,5-tricarboxylate
SMILESCCC(CC(C)(CC(C)(F)C(=O)OC(C)(C)C(C)(C)C)C(=O)OC(C)C(=O)N(C(=O)c1ccc(C)cc1)C(C)C)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F
InChIInChI=1S/C42H65F4NO9/c1-16-29(34(50)55-31(21-25(2)3)23-41(15,53)42(44,45)46)22-39(13,24-40(14,43)36(52)56-38(11,12)37(8,9)10)35(51)54-28(7)32(48)47(26(4)5)33(49)30-19-17-27(6)18-20-30/h17-20,25-26,28-29,31,53H,16,21-24H2,1-15H3
InChIKeyCXWFPKDSELRCQK-UHFFFAOYSA-N
MW803.97 g/mol
LogP8.87
Rot. Bonds18

About 3-O-[1-[(4-methylbenzoyl)-propan-2-ylamino]-1-oxopropan-2-yl] 5-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 1-fluoro-1,3-dimethylheptane-1,3,5-tricarboxylate

3-O-[1-[(4-methylbenzoyl)-propan-2-ylamino]-1-oxopropan-2-yl] 5-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 1-fluoro-1,3-dimethylheptane-1,3,5-tricarboxylate (PubChem CID 134463350) has the molecular formula C42H65F4NO9 and a molecular weight of 803.97 g/mol. Its IUPAC name is 3-O-[1-[(4-methylbenzoyl)-propan-2-ylamino]-1-oxopropan-2-yl] 5-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 1-fluoro-1,3-dimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-[1-[(4-methylbenzoyl)-propan-2-ylamino]-1-oxopropan-2-yl] 5-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 1-fluoro-1,3-dimethylheptane-1,3,5-tricarboxylate
PubChem CID134463350
Molecular FormulaC42H65F4NO9
Molecular Weight803.97 g/mol
Exact Mass803.46
IUPAC Name3-O-[1-[(4-methylbenzoyl)-propan-2-ylamino]-1-oxopropan-2-yl] 5-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 1-fluoro-1,3-dimethylheptane-1,3,5-tricarboxylate
SMILESCCC(CC(C)(CC(C)(F)C(=O)OC(C)(C)C(C)(C)C)C(=O)OC(C)C(=O)N(C(=O)c1ccc(C)cc1)C(C)C)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F
InChIInChI=1S/C42H65F4NO9/c1-16-29(34(50)55-31(21-25(2)3)23-41(15,53)42(44,45)46)22-39(13,24-40(14,43)36(52)56-38(11,12)37(8,9)10)35(51)54-28(7)32(48)47(26(4)5)33(49)30-19-17-27(6)18-20-30/h17-20,25-26,28-29,31,53H,16,21-24H2,1-15H3
InChIKeyCXWFPKDSELRCQK-UHFFFAOYSA-N
XLogP8.87
TPSA136.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.97
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-O-[1-[(4-methylbenzoyl)-propan-2-ylamino]-1-oxopropan-2-yl] 5-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 1-fluoro-1,3-dimethylheptane-1,3,5-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-[1-[(4-methylbenzoyl)-propan-2-ylamino]-1-oxopropan-2-yl] 5-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 1-fluoro-1,3-dimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-[1-[(4-methylbenzoyl)-propan-2-ylamino]-1-oxopropan-2-yl] 5-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 1-fluoro-1,3-dimethylheptane-1,3,5-tricarboxylate (CID 134463350) is 3-O-[1-[(4-methylbenzoyl)-propan-2-ylamino]-1-oxopropan-2-yl] 5-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 1-fluoro-1,3-dimethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-[1-[(4-methylbenzoyl)-propan-2-ylamino]-1-oxopropan-2-yl] 5-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 1-fluoro-1,3-dimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-[1-[(4-methylbenzoyl)-propan-2-ylamino]-1-oxopropan-2-yl] 5-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 1-fluoro-1,3-dimethylheptane-1,3,5-tricarboxylate is CCC(CC(C)(CC(C)(F)C(=O)OC(C)(C)C(C)(C)C)C(=O)OC(C)C(=O)N(C(=O)c1ccc(C)cc1)C(C)C)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F.
What is the InChIKey of 3-O-[1-[(4-methylbenzoyl)-propan-2-ylamino]-1-oxopropan-2-yl] 5-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 1-fluoro-1,3-dimethylheptane-1,3,5-tricarboxylate?
The InChIKey is CXWFPKDSELRCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H65F4NO9/c1-16-29(34(50)55-31(21-25(2)3)23-41(15,53)42(44,45)46)22-39(13,24-40(14,43)36(52)56-38(11,12)37(8,9)10)35(51)54-28(7)32(48)47(26(4)5)33(49)30-19-17-27(6)18-20-30/h17-20,25-26,28-29,31,53H,16,21-24H2,1-15H3.
What are the key properties of 3-O-[1-[(4-methylbenzoyl)-propan-2-ylamino]-1-oxopropan-2-yl] 5-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 1-fluoro-1,3-dimethylheptane-1,3,5-tricarboxylate?
3-O-[1-[(4-methylbenzoyl)-propan-2-ylamino]-1-oxopropan-2-yl] 5-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 1-fluoro-1,3-dimethylheptane-1,3,5-tricarboxylate has a molecular weight of 803.97 g/mol, XLogP of 8.87, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[1-[(4-methylbenzoyl)-propan-2-ylamino]-1-oxopropan-2-yl] 5-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 1-fluoro-1,3-dimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 134463350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).