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

C28H27ClF4N2O6 — CID 10054285

IUPAC2-methylpropyl 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)OCC(C)C)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C28H27ClF4N2O6/c1-4-21(35-8-7-15-5-6-16(29)9-17(15)28(35)39)27(38)34-20(11-23(37)40-12-14(2)3)22(36)13-41-26-24(32)18(30)10-19(31)25(26)33/h5-10,14,20-21H,4,11-13H2,1-3H3,(H,34,38)/t20?,21-/m0/s1
InChIKeyQNSGCSAGFRPEJW-LBAQZLPGSA-N
MW598.98 g/mol
LogP4.88
Rot. Bonds12

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

2-methylpropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 10054285) has the molecular formula C28H27ClF4N2O6 and a molecular weight of 598.98 g/mol. Its IUPAC name is 2-methylpropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
PubChem CID10054285
Molecular FormulaC28H27ClF4N2O6
Molecular Weight598.98 g/mol
Exact Mass598.15
IUPAC Name2-methylpropyl 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)OCC(C)C)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C28H27ClF4N2O6/c1-4-21(35-8-7-15-5-6-16(29)9-17(15)28(35)39)27(38)34-20(11-23(37)40-12-14(2)3)22(36)13-41-26-24(32)18(30)10-19(31)25(26)33/h5-10,14,20-21H,4,11-13H2,1-3H3,(H,34,38)/t20?,21-/m0/s1
InChIKeyQNSGCSAGFRPEJW-LBAQZLPGSA-N
XLogP4.88
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.98
LogP ≤ 54.88
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 2-methylpropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The IUPAC name of 2-methylpropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 10054285) is 2-methylpropyl 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 2-methylpropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The canonical SMILES for 2-methylpropyl 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)OCC(C)C)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O.
What is the InChIKey of 2-methylpropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The InChIKey is QNSGCSAGFRPEJW-LBAQZLPGSA-N. The full InChI is InChI=1S/C28H27ClF4N2O6/c1-4-21(35-8-7-15-5-6-16(29)9-17(15)28(35)39)27(38)34-20(11-23(37)40-12-14(2)3)22(36)13-41-26-24(32)18(30)10-19(31)25(26)33/h5-10,14,20-21H,4,11-13H2,1-3H3,(H,34,38)/t20?,21-/m0/s1.
What are the key properties of 2-methylpropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
2-methylpropyl 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 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 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 10054285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).