[3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate

C30H35F3N4O10 — CID 22405476

IUPAC[3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)(COC(C)=O)NC(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIInChI=1S/C30H35F3N4O10/c1-17(2)25(26(42)30(31,32)33)35-24(41)13-37-23(21-9-7-6-8-10-21)12-11-22(27(37)43)34-28(44)36-29(14-45-18(3)38,15-46-19(4)39)16-47-20(5)40/h6-12,17,25H,13-16H2,1-5H3,(H,35,41)(H2,34,36,44)
InChIKeyDXTRSKDSQXUAFE-UHFFFAOYSA-N
MW668.62 g/mol
LogP2.34
Rot. Bonds14

About [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate

[3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate (PubChem CID 22405476) has the molecular formula C30H35F3N4O10 and a molecular weight of 668.62 g/mol. Its IUPAC name is [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate
PubChem CID22405476
Molecular FormulaC30H35F3N4O10
Molecular Weight668.62 g/mol
Exact Mass668.23
IUPAC Name[3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)(COC(C)=O)NC(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIInChI=1S/C30H35F3N4O10/c1-17(2)25(26(42)30(31,32)33)35-24(41)13-37-23(21-9-7-6-8-10-21)12-11-22(27(37)43)34-28(44)36-29(14-45-18(3)38,15-46-19(4)39)16-47-20(5)40/h6-12,17,25H,13-16H2,1-5H3,(H,35,41)(H2,34,36,44)
InChIKeyDXTRSKDSQXUAFE-UHFFFAOYSA-N
XLogP2.34
TPSA188.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.62
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate?
The IUPAC name of [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate (CID 22405476) is [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate is CC(=O)OCC(COC(C)=O)(COC(C)=O)NC(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O.
What is the InChIKey of [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate?
The InChIKey is DXTRSKDSQXUAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O10/c1-17(2)25(26(42)30(31,32)33)35-24(41)13-37-23(21-9-7-6-8-10-21)12-11-22(27(37)43)34-28(44)36-29(14-45-18(3)38,15-46-19(4)39)16-47-20(5)40/h6-12,17,25H,13-16H2,1-5H3,(H,35,41)(H2,34,36,44).
What are the key properties of [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate?
[3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate has a molecular weight of 668.62 g/mol, XLogP of 2.34, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate is sourced from PubChem (CID 22405476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).