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

C28H27ClF4N2O6 — CID 10054284

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

tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 10054284) has the molecular formula C28H27ClF4N2O6 and a molecular weight of 598.98 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• PubChem CID: 10054284
• Molecular Formula: C28H27ClF4N2O6
• Molecular Weight: 598.98 g/mol
• Exact Mass: 598.15
• IUPAC Name: tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• SMILES: CC[C@@H](C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
• InChI: InChI=1S/C28H27ClF4N2O6/c1-5-20(35-9-8-14-6-7-15(29)10-16(14)27(35)39)26(38)34-19(12-22(37)41-28(2,3)4)21(36)13-40-25-23(32)17(30)11-18(31)24(25)33/h6-11,19-20H,5,12-13H2,1-4H3,(H,34,38)/t19?,20-/m0/s1
• InChIKey: GYCWVUPVHDWMLK-ANYOKISRSA-N
• XLogP: 5.03
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.98
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The IUPAC name of tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 10054284) is tert-butyl 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 tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The canonical SMILES for tert-butyl 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)C)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O.

What is the InChIKey of tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The InChIKey is GYCWVUPVHDWMLK-ANYOKISRSA-N. The full InChI is InChI=1S/C28H27ClF4N2O6/c1-5-20(35-9-8-14-6-7-15(29)10-16(14)27(35)39)26(38)34-19(12-22(37)41-28(2,3)4)21(36)13-40-25-23(32)17(30)11-18(31)24(25)33/h6-11,19-20H,5,12-13H2,1-4H3,(H,34,38)/t19?,20-/m0/s1.

What are the key properties of tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

tert-butyl 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 598.98 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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 10054284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).