1-(2-amino-2-hydroxy-3-oxobutanoyl)-2,3-dihydroindole-6-carboxamide;[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate

C31H30F3N5O8 — CID 87796475

IUPAC1-(2-amino-2-hydroxy-3-oxobutanoyl)-2,3-dihydroindole-6-carboxamide;[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate
SMILESCC(=O)C(N)(O)C(=O)N1CCc2ccc(C(N)=O)cc21.NCc1cccc(C(=O)N(CC(=O)OC(=O)C(F)(F)F)c2ccccc2)c1
InChIInChI=1S/C18H15F3N2O4.C13H15N3O4/c19-18(20,21)17(26)27-15(24)11-23(14-7-2-1-3-8-14)16(25)13-6-4-5-12(9-13)10-22;1-7(17)13(15,20)12(19)16-5-4-8-2-3-9(11(14)18)6-10(8)16/h1-9H,10-11,22H2;2-3,6,20H,4-5,15H2,1H3,(H2,14,18)
InChIKeyUYOPHXQBTRDXQV-UHFFFAOYSA-N
MW657.60 g/mol
LogP1.34
Rot. Bonds8

About 1-(2-amino-2-hydroxy-3-oxobutanoyl)-2,3-dihydroindole-6-carboxamide;[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate

1-(2-amino-2-hydroxy-3-oxobutanoyl)-2,3-dihydroindole-6-carboxamide;[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate (PubChem CID 87796475) has the molecular formula C31H30F3N5O8 and a molecular weight of 657.60 g/mol. Its IUPAC name is 1-(2-amino-2-hydroxy-3-oxobutanoyl)-2,3-dihydroindole-6-carboxamide;[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(2-amino-2-hydroxy-3-oxobutanoyl)-2,3-dihydroindole-6-carboxamide;[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate
PubChem CID87796475
Molecular FormulaC31H30F3N5O8
Molecular Weight657.60 g/mol
Exact Mass657.20
IUPAC Name1-(2-amino-2-hydroxy-3-oxobutanoyl)-2,3-dihydroindole-6-carboxamide;[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate
SMILESCC(=O)C(N)(O)C(=O)N1CCc2ccc(C(N)=O)cc21.NCc1cccc(C(=O)N(CC(=O)OC(=O)C(F)(F)F)c2ccccc2)c1
InChIInChI=1S/C18H15F3N2O4.C13H15N3O4/c19-18(20,21)17(26)27-15(24)11-23(14-7-2-1-3-8-14)16(25)13-6-4-5-12(9-13)10-22;1-7(17)13(15,20)12(19)16-5-4-8-2-3-9(11(14)18)6-10(8)16/h1-9H,10-11,22H2;2-3,6,20H,4-5,15H2,1H3,(H2,14,18)
InChIKeyUYOPHXQBTRDXQV-UHFFFAOYSA-N
XLogP1.34
TPSA216.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.60
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-hydroxy-3-oxobutanoyl)-2,3-dihydroindole-6-carboxamide;[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of 1-(2-amino-2-hydroxy-3-oxobutanoyl)-2,3-dihydroindole-6-carboxamide;[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate (CID 87796475) is 1-(2-amino-2-hydroxy-3-oxobutanoyl)-2,3-dihydroindole-6-carboxamide;[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(2-amino-2-hydroxy-3-oxobutanoyl)-2,3-dihydroindole-6-carboxamide;[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for 1-(2-amino-2-hydroxy-3-oxobutanoyl)-2,3-dihydroindole-6-carboxamide;[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate is CC(=O)C(N)(O)C(=O)N1CCc2ccc(C(N)=O)cc21.NCc1cccc(C(=O)N(CC(=O)OC(=O)C(F)(F)F)c2ccccc2)c1.
What is the InChIKey of 1-(2-amino-2-hydroxy-3-oxobutanoyl)-2,3-dihydroindole-6-carboxamide;[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate?
The InChIKey is UYOPHXQBTRDXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4.C13H15N3O4/c19-18(20,21)17(26)27-15(24)11-23(14-7-2-1-3-8-14)16(25)13-6-4-5-12(9-13)10-22;1-7(17)13(15,20)12(19)16-5-4-8-2-3-9(11(14)18)6-10(8)16/h1-9H,10-11,22H2;2-3,6,20H,4-5,15H2,1H3,(H2,14,18).
What are the key properties of 1-(2-amino-2-hydroxy-3-oxobutanoyl)-2,3-dihydroindole-6-carboxamide;[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate?
1-(2-amino-2-hydroxy-3-oxobutanoyl)-2,3-dihydroindole-6-carboxamide;[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate has a molecular weight of 657.60 g/mol, XLogP of 1.34, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-hydroxy-3-oxobutanoyl)-2,3-dihydroindole-6-carboxamide;[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87796475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).