5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid

C27H31F3N4O4 — CID 23299307

IUPAC5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid
SMILESNCCCC(C(=O)Nc1ccc2ccccc2c1)N(CCc1ccccc1)C(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N4O2.C2HF3O2/c26-15-6-11-23(29(24(30)18-27)16-14-19-7-2-1-3-8-19)25(31)28-22-13-12-20-9-4-5-10-21(20)17-22;3-2(4,5)1(6)7/h1-5,7-10,12-13,17,23H,6,11,14-16,18,26-27H2,(H,28,31);(H,6,7)
InChIKeyGVAMMRVMIBHUCS-UHFFFAOYSA-N
MW532.56 g/mol
LogP3.55
Rot. Bonds10

About 5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid

5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 23299307) has the molecular formula C27H31F3N4O4 and a molecular weight of 532.56 g/mol. Its IUPAC name is 5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID23299307
Molecular FormulaC27H31F3N4O4
Molecular Weight532.56 g/mol
Exact Mass532.23
IUPAC Name5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid
SMILESNCCCC(C(=O)Nc1ccc2ccccc2c1)N(CCc1ccccc1)C(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N4O2.C2HF3O2/c26-15-6-11-23(29(24(30)18-27)16-14-19-7-2-1-3-8-19)25(31)28-22-13-12-20-9-4-5-10-21(20)17-22;3-2(4,5)1(6)7/h1-5,7-10,12-13,17,23H,6,11,14-16,18,26-27H2,(H,28,31);(H,6,7)
InChIKeyGVAMMRVMIBHUCS-UHFFFAOYSA-N
XLogP3.55
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.56
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid (CID 23299307) is 5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid is NCCCC(C(=O)Nc1ccc2ccccc2c1)N(CCc1ccccc1)C(=O)CN.O=C(O)C(F)(F)F.
What is the InChIKey of 5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is GVAMMRVMIBHUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2.C2HF3O2/c26-15-6-11-23(29(24(30)18-27)16-14-19-7-2-1-3-8-19)25(31)28-22-13-12-20-9-4-5-10-21(20)17-22;3-2(4,5)1(6)7/h1-5,7-10,12-13,17,23H,6,11,14-16,18,26-27H2,(H,28,31);(H,6,7).
What are the key properties of 5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid?
5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 532.56 g/mol, XLogP of 3.55, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23299307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).