trans-(1R,2R)-2-[(3S)-3-amino-3-[4-[2-(2-methylquinolin-4-yl)ethoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxycyclopentane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

C32H34F6N4O8 — CID 159376121

IUPACtrans-(1R,2R)-2-[(3S)-3-amino-3-[4-[2-(2-methylquinolin-4-yl)ethoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxycyclopentane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(CCOc2ccc([C@@]3(N)CCN([C@@H]4CCC[C@H]4C(=O)NO)C3=O)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N4O4.2C2HF3O2/c1-18-17-19(22-5-2-3-7-24(22)30-18)13-16-36-21-11-9-20(10-12-21)28(29)14-15-32(27(28)34)25-8-4-6-23(25)26(33)31-35;2*3-2(4,5)1(6)7/h2-3,5,7,9-12,17,23,25,35H,4,6,8,13-16,29H2,1H3,(H,31,33);2*(H,6,7)/t23-,25-,28+;;/m1../s1
InChIKeyBEGYCFWJYDDGLH-FUNAKDMISA-N
MW716.63 g/mol
LogP4.49
Rot. Bonds7

About trans-(1R,2R)-2-[(3S)-3-amino-3-[4-[2-(2-methylquinolin-4-yl)ethoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxycyclopentane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

trans-(1R,2R)-2-[(3S)-3-amino-3-[4-[2-(2-methylquinolin-4-yl)ethoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxycyclopentane-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159376121) has the molecular formula C32H34F6N4O8 and a molecular weight of 716.63 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(3S)-3-amino-3-[4-[2-(2-methylquinolin-4-yl)ethoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxycyclopentane-1-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(3S)-3-amino-3-[4-[2-(2-methylquinolin-4-yl)ethoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxycyclopentane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID159376121
Molecular FormulaC32H34F6N4O8
Molecular Weight716.63 g/mol
Exact Mass716.23
IUPAC Nametrans-(1R,2R)-2-[(3S)-3-amino-3-[4-[2-(2-methylquinolin-4-yl)ethoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxycyclopentane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(CCOc2ccc([C@@]3(N)CCN([C@@H]4CCC[C@H]4C(=O)NO)C3=O)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N4O4.2C2HF3O2/c1-18-17-19(22-5-2-3-7-24(22)30-18)13-16-36-21-11-9-20(10-12-21)28(29)14-15-32(27(28)34)25-8-4-6-23(25)26(33)31-35;2*3-2(4,5)1(6)7/h2-3,5,7,9-12,17,23,25,35H,4,6,8,13-16,29H2,1H3,(H,31,33);2*(H,6,7)/t23-,25-,28+;;/m1../s1
InChIKeyBEGYCFWJYDDGLH-FUNAKDMISA-N
XLogP4.49
TPSA192.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.63
LogP ≤ 54.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze trans-(1R,2R)-2-[(3S)-3-amino-3-[4-[2-(2-methylquinolin-4-yl)ethoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxycyclopentane-1-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(3S)-3-amino-3-[4-[2-(2-methylquinolin-4-yl)ethoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxycyclopentane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of trans-(1R,2R)-2-[(3S)-3-amino-3-[4-[2-(2-methylquinolin-4-yl)ethoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxycyclopentane-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 159376121) is trans-(1R,2R)-2-[(3S)-3-amino-3-[4-[2-(2-methylquinolin-4-yl)ethoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxycyclopentane-1-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for trans-(1R,2R)-2-[(3S)-3-amino-3-[4-[2-(2-methylquinolin-4-yl)ethoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxycyclopentane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for trans-(1R,2R)-2-[(3S)-3-amino-3-[4-[2-(2-methylquinolin-4-yl)ethoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxycyclopentane-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1cc(CCOc2ccc([C@@]3(N)CCN([C@@H]4CCC[C@H]4C(=O)NO)C3=O)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of trans-(1R,2R)-2-[(3S)-3-amino-3-[4-[2-(2-methylquinolin-4-yl)ethoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxycyclopentane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BEGYCFWJYDDGLH-FUNAKDMISA-N. The full InChI is InChI=1S/C28H32N4O4.2C2HF3O2/c1-18-17-19(22-5-2-3-7-24(22)30-18)13-16-36-21-11-9-20(10-12-21)28(29)14-15-32(27(28)34)25-8-4-6-23(25)26(33)31-35;2*3-2(4,5)1(6)7/h2-3,5,7,9-12,17,23,25,35H,4,6,8,13-16,29H2,1H3,(H,31,33);2*(H,6,7)/t23-,25-,28+;;/m1../s1.
What are the key properties of trans-(1R,2R)-2-[(3S)-3-amino-3-[4-[2-(2-methylquinolin-4-yl)ethoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxycyclopentane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
trans-(1R,2R)-2-[(3S)-3-amino-3-[4-[2-(2-methylquinolin-4-yl)ethoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxycyclopentane-1-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 716.63 g/mol, XLogP of 4.49, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(3S)-3-amino-3-[4-[2-(2-methylquinolin-4-yl)ethoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxycyclopentane-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159376121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).