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

C33H28ClF4N3O8 — CID 10032708

IUPAC2-(4-nitrophenyl)propan-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)c1ccc([N+](=O)[O-])cc1)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C33H28ClF4N3O8/c1-4-25(40-12-11-17-5-8-19(34)13-21(17)32(40)45)31(44)39-24(26(42)16-48-30-28(37)22(35)14-23(36)29(30)38)15-27(43)49-33(2,3)18-6-9-20(10-7-18)41(46)47/h5-14,24-25H,4,15-16H2,1-3H3,(H,39,44)/t24?,25-/m0/s1
InChIKeyRNZZNWMKISEWQG-BBMPLOMVSA-N
MW706.05 g/mol
LogP6.07
Rot. Bonds13

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

2-(4-nitrophenyl)propan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 10032708) has the molecular formula C33H28ClF4N3O8 and a molecular weight of 706.05 g/mol. Its IUPAC name is 2-(4-nitrophenyl)propan-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 Name2-(4-nitrophenyl)propan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
PubChem CID10032708
Molecular FormulaC33H28ClF4N3O8
Molecular Weight706.05 g/mol
Exact Mass705.15
IUPAC Name2-(4-nitrophenyl)propan-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)c1ccc([N+](=O)[O-])cc1)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C33H28ClF4N3O8/c1-4-25(40-12-11-17-5-8-19(34)13-21(17)32(40)45)31(44)39-24(26(42)16-48-30-28(37)22(35)14-23(36)29(30)38)15-27(43)49-33(2,3)18-6-9-20(10-7-18)41(46)47/h5-14,24-25H,4,15-16H2,1-3H3,(H,39,44)/t24?,25-/m0/s1
InChIKeyRNZZNWMKISEWQG-BBMPLOMVSA-N
XLogP6.07
TPSA146.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.05
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)propan-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 2-(4-nitrophenyl)propan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 10032708) is 2-(4-nitrophenyl)propan-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 2-(4-nitrophenyl)propan-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 2-(4-nitrophenyl)propan-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)c1ccc([N+](=O)[O-])cc1)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O.
What is the InChIKey of 2-(4-nitrophenyl)propan-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 RNZZNWMKISEWQG-BBMPLOMVSA-N. The full InChI is InChI=1S/C33H28ClF4N3O8/c1-4-25(40-12-11-17-5-8-19(34)13-21(17)32(40)45)31(44)39-24(26(42)16-48-30-28(37)22(35)14-23(36)29(30)38)15-27(43)49-33(2,3)18-6-9-20(10-7-18)41(46)47/h5-14,24-25H,4,15-16H2,1-3H3,(H,39,44)/t24?,25-/m0/s1.
What are the key properties of 2-(4-nitrophenyl)propan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
2-(4-nitrophenyl)propan-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 706.05 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)propan-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 10032708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).