(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)

C31H42F6N6O7 — CID 20598849

IUPAC(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCCC[C@@H](NC(=O)C(C)(C)N)C(=O)Nc1cn(C(C(=O)N2CCC(C)CC2)c2ccccc2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H40N6O3.2C2HF3O2/c1-5-6-12-21(30-26(36)27(3,4)28)24(34)31-22-17-33(18-29-22)23(20-10-8-7-9-11-20)25(35)32-15-13-19(2)14-16-32;2*3-2(4,5)1(6)7/h7-11,17-19,21,23H,5-6,12-16,28H2,1-4H3,(H,30,36)(H,31,34);2*(H,6,7)/t21-,23?;;/m1../s1
InChIKeyGSMXXWIRRYAGPH-KXJRWSOGSA-N
MW724.70 g/mol
LogP4.35
Rot. Bonds10

About (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)

(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 20598849) has the molecular formula C31H42F6N6O7 and a molecular weight of 724.70 g/mol. Its IUPAC name is (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID20598849
Molecular FormulaC31H42F6N6O7
Molecular Weight724.70 g/mol
Exact Mass724.30
IUPAC Name(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCCC[C@@H](NC(=O)C(C)(C)N)C(=O)Nc1cn(C(C(=O)N2CCC(C)CC2)c2ccccc2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H40N6O3.2C2HF3O2/c1-5-6-12-21(30-26(36)27(3,4)28)24(34)31-22-17-33(18-29-22)23(20-10-8-7-9-11-20)25(35)32-15-13-19(2)14-16-32;2*3-2(4,5)1(6)7/h7-11,17-19,21,23H,5-6,12-16,28H2,1-4H3,(H,30,36)(H,31,34);2*(H,6,7)/t21-,23?;;/m1../s1
InChIKeyGSMXXWIRRYAGPH-KXJRWSOGSA-N
XLogP4.35
TPSA196.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.70
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid) (CID 20598849) is (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid) is CCCC[C@@H](NC(=O)C(C)(C)N)C(=O)Nc1cn(C(C(=O)N2CCC(C)CC2)c2ccccc2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GSMXXWIRRYAGPH-KXJRWSOGSA-N. The full InChI is InChI=1S/C27H40N6O3.2C2HF3O2/c1-5-6-12-21(30-26(36)27(3,4)28)24(34)31-22-17-33(18-29-22)23(20-10-8-7-9-11-20)25(35)32-15-13-19(2)14-16-32;2*3-2(4,5)1(6)7/h7-11,17-19,21,23H,5-6,12-16,28H2,1-4H3,(H,30,36)(H,31,34);2*(H,6,7)/t21-,23?;;/m1../s1.
What are the key properties of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)?
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 724.70 g/mol, XLogP of 4.35, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 20598849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).