bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-4-naphthalen-2-yl-1-oxo-1-(2,3,4-trifluoroanilino)butan-2-yl]amino]-5-oxopentyl]-methylazanium

C30H40F3N6O2+ — CID 25128986

About bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-4-naphthalen-2-yl-1-oxo-1-(2,3,4-trifluoroanilino)butan-2-yl]amino]-5-oxopentyl]-methylazanium

bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-4-naphthalen-2-yl-1-oxo-1-(2,3,4-trifluoroanilino)butan-2-yl]amino]-5-oxopentyl]-methylazanium (PubChem CID 25128986) has the molecular formula C30H40F3N6O2+ and a molecular weight of 573.68 g/mol. Its IUPAC name is bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-4-naphthalen-2-yl-1-oxo-1-(2,3,4-trifluoroanilino)butan-2-yl]amino]-5-oxopentyl]-methylazanium.

Molecular Properties

• Compound Name: bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-4-naphthalen-2-yl-1-oxo-1-(2,3,4-trifluoroanilino)butan-2-yl]amino]-5-oxopentyl]-methylazanium
• PubChem CID: 25128986
• Molecular Formula: C30H40F3N6O2+
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.32
• IUPAC Name: bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-4-naphthalen-2-yl-1-oxo-1-(2,3,4-trifluoroanilino)butan-2-yl]amino]-5-oxopentyl]-methylazanium
• SMILES: C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](CCc1ccc2ccccc2c1)C(=O)Nc1ccc(F)c(F)c1F
• InChI: InChI=1S/C30H39F3N6O2/c1-39(17-14-34,18-15-35)16-4-7-24(36)29(40)38-26(30(41)37-25-13-11-23(31)27(32)28(25)33)12-9-20-8-10-21-5-2-3-6-22(21)19-20/h2-3,5-6,8,10-11,13,19,24,26H,4,7,9,12,14-18,34-36H2,1H3,(H-,37,38,40,41)/p+1/t24-,26-/m0/s1
• InChIKey: CSKLVUVQALROKO-AHWVRZQESA-O
• XLogP: 2.78
• TPSA: 136.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-4-naphthalen-2-yl-1-oxo-1-(2,3,4-trifluoroanilino)butan-2-yl]amino]-5-oxopentyl]-methylazanium?

The IUPAC name of bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-4-naphthalen-2-yl-1-oxo-1-(2,3,4-trifluoroanilino)butan-2-yl]amino]-5-oxopentyl]-methylazanium (CID 25128986) is bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-4-naphthalen-2-yl-1-oxo-1-(2,3,4-trifluoroanilino)butan-2-yl]amino]-5-oxopentyl]-methylazanium.

What is the SMILES notation for bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-4-naphthalen-2-yl-1-oxo-1-(2,3,4-trifluoroanilino)butan-2-yl]amino]-5-oxopentyl]-methylazanium?

The canonical SMILES for bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-4-naphthalen-2-yl-1-oxo-1-(2,3,4-trifluoroanilino)butan-2-yl]amino]-5-oxopentyl]-methylazanium is C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](CCc1ccc2ccccc2c1)C(=O)Nc1ccc(F)c(F)c1F.

What is the InChIKey of bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-4-naphthalen-2-yl-1-oxo-1-(2,3,4-trifluoroanilino)butan-2-yl]amino]-5-oxopentyl]-methylazanium?

The InChIKey is CSKLVUVQALROKO-AHWVRZQESA-O. The full InChI is InChI=1S/C30H39F3N6O2/c1-39(17-14-34,18-15-35)16-4-7-24(36)29(40)38-26(30(41)37-25-13-11-23(31)27(32)28(25)33)12-9-20-8-10-21-5-2-3-6-22(21)19-20/h2-3,5-6,8,10-11,13,19,24,26H,4,7,9,12,14-18,34-36H2,1H3,(H-,37,38,40,41)/p+1/t24-,26-/m0/s1.

What are the key properties of bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-4-naphthalen-2-yl-1-oxo-1-(2,3,4-trifluoroanilino)butan-2-yl]amino]-5-oxopentyl]-methylazanium?

bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-4-naphthalen-2-yl-1-oxo-1-(2,3,4-trifluoroanilino)butan-2-yl]amino]-5-oxopentyl]-methylazanium has a molecular weight of 573.68 g/mol, XLogP of 2.78, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-4-naphthalen-2-yl-1-oxo-1-(2,3,4-trifluoroanilino)butan-2-yl]amino]-5-oxopentyl]-methylazanium is sourced from PubChem (CID 25128986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).