[(4S)-4-amino-5-[[(2S)-1-(1,3-benzoxazol-2-ylamino)-1-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium

C28H39F3N7O3+ — CID 25128619

About [(4S)-4-amino-5-[[(2S)-1-(1,3-benzoxazol-2-ylamino)-1-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium

[(4S)-4-amino-5-[[(2S)-1-(1,3-benzoxazol-2-ylamino)-1-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium (PubChem CID 25128619) has the molecular formula C28H39F3N7O3+ and a molecular weight of 578.66 g/mol. Its IUPAC name is [(4S)-4-amino-5-[[(2S)-1-(1,3-benzoxazol-2-ylamino)-1-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium.

Molecular Properties

• Compound Name: [(4S)-4-amino-5-[[(2S)-1-(1,3-benzoxazol-2-ylamino)-1-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium
• PubChem CID: 25128619
• Molecular Formula: C28H39F3N7O3+
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.31
• IUPAC Name: [(4S)-4-amino-5-[[(2S)-1-(1,3-benzoxazol-2-ylamino)-1-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium
• SMILES: C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](CCc1cccc(C(F)(F)F)c1)C(=O)Nc1nc2ccccc2o1
• InChI: InChI=1S/C28H38F3N7O3/c1-38(16-13-32,17-14-33)15-5-8-21(34)25(39)35-23(12-11-19-6-4-7-20(18-19)28(29,30)31)26(40)37-27-36-22-9-2-3-10-24(22)41-27/h2-4,6-7,9-10,18,21,23H,5,8,11-17,32-34H2,1H3,(H-,35,36,37,39,40)/p+1/t21-,23-/m0/s1
• InChIKey: OJAXOQJLSFUKRI-GMAHTHKFSA-O
• XLogP: 2.37
• TPSA: 162.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4S)-4-amino-5-[[(2S)-1-(1,3-benzoxazol-2-ylamino)-1-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium (CID 25128619) is [(4S)-4-amino-5-[[(2S)-1-(1,3-benzoxazol-2-ylamino)-1-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium.

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

The canonical SMILES for [(4S)-4-amino-5-[[(2S)-1-(1,3-benzoxazol-2-ylamino)-1-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium is C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](CCc1cccc(C(F)(F)F)c1)C(=O)Nc1nc2ccccc2o1.

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

The InChIKey is OJAXOQJLSFUKRI-GMAHTHKFSA-O. The full InChI is InChI=1S/C28H38F3N7O3/c1-38(16-13-32,17-14-33)15-5-8-21(34)25(39)35-23(12-11-19-6-4-7-20(18-19)28(29,30)31)26(40)37-27-36-22-9-2-3-10-24(22)41-27/h2-4,6-7,9-10,18,21,23H,5,8,11-17,32-34H2,1H3,(H-,35,36,37,39,40)/p+1/t21-,23-/m0/s1.

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

[(4S)-4-amino-5-[[(2S)-1-(1,3-benzoxazol-2-ylamino)-1-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium has a molecular weight of 578.66 g/mol, XLogP of 2.37, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-amino-5-[[(2S)-1-(1,3-benzoxazol-2-ylamino)-1-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium is sourced from PubChem (CID 25128619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).