(4,4,4-trifluoro-2-methylbutan-2-yl) 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C29H26ClF7N2O6 — CID 10439424

IUPAC(4,4,4-trifluoro-2-methylbutan-2-yl) 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC[C@@H](C(=O)NC(CC(=O)OC(C)(C)CC(F)(F)F)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C29H26ClF7N2O6/c1-4-20(39-8-7-14-5-6-15(30)9-16(14)27(39)43)26(42)38-19(11-22(41)45-28(2,3)13-29(35,36)37)21(40)12-44-25-23(33)17(31)10-18(32)24(25)34/h5-10,19-20H,4,11-13H2,1-3H3,(H,38,42)/t19?,20-/m0/s1
InChIKeySPIVISFISLHZOX-ANYOKISRSA-N
MW666.97 g/mol
LogP5.96
Rot. Bonds12

About (4,4,4-trifluoro-2-methylbutan-2-yl) 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

(4,4,4-trifluoro-2-methylbutan-2-yl) 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 10439424) has the molecular formula C29H26ClF7N2O6 and a molecular weight of 666.97 g/mol. Its IUPAC name is (4,4,4-trifluoro-2-methylbutan-2-yl) 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

Compound Name(4,4,4-trifluoro-2-methylbutan-2-yl) 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
PubChem CID10439424
Molecular FormulaC29H26ClF7N2O6
Molecular Weight666.97 g/mol
Exact Mass666.14
IUPAC Name(4,4,4-trifluoro-2-methylbutan-2-yl) 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC[C@@H](C(=O)NC(CC(=O)OC(C)(C)CC(F)(F)F)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C29H26ClF7N2O6/c1-4-20(39-8-7-14-5-6-15(30)9-16(14)27(39)43)26(42)38-19(11-22(41)45-28(2,3)13-29(35,36)37)21(40)12-44-25-23(33)17(31)10-18(32)24(25)34/h5-10,19-20H,4,11-13H2,1-3H3,(H,38,42)/t19?,20-/m0/s1
InChIKeySPIVISFISLHZOX-ANYOKISRSA-N
XLogP5.96
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.97
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,4,4-trifluoro-2-methylbutan-2-yl) 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The IUPAC name of (4,4,4-trifluoro-2-methylbutan-2-yl) 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 10439424) is (4,4,4-trifluoro-2-methylbutan-2-yl) 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.
What is the SMILES notation for (4,4,4-trifluoro-2-methylbutan-2-yl) 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The canonical SMILES for (4,4,4-trifluoro-2-methylbutan-2-yl) 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC[C@@H](C(=O)NC(CC(=O)OC(C)(C)CC(F)(F)F)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O.
What is the InChIKey of (4,4,4-trifluoro-2-methylbutan-2-yl) 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The InChIKey is SPIVISFISLHZOX-ANYOKISRSA-N. The full InChI is InChI=1S/C29H26ClF7N2O6/c1-4-20(39-8-7-14-5-6-15(30)9-16(14)27(39)43)26(42)38-19(11-22(41)45-28(2,3)13-29(35,36)37)21(40)12-44-25-23(33)17(31)10-18(32)24(25)34/h5-10,19-20H,4,11-13H2,1-3H3,(H,38,42)/t19?,20-/m0/s1.
What are the key properties of (4,4,4-trifluoro-2-methylbutan-2-yl) 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
(4,4,4-trifluoro-2-methylbutan-2-yl) 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 666.97 g/mol, XLogP of 5.96, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-trifluoro-2-methylbutan-2-yl) 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 10439424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).