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

C30H41F3N7O3+ — CID 25130717

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

bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S,3R)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium (PubChem CID 25130717) has the molecular formula C30H41F3N7O3+ and a molecular weight of 604.70 g/mol. Its IUPAC name is bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S,3R)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium.

Molecular Properties

• Compound Name: bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S,3R)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium
• PubChem CID: 25130717
• Molecular Formula: C30H41F3N7O3+
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.32
• IUPAC Name: bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S,3R)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium
• SMILES: C[C@@](O)(c1ccc(C(F)(F)F)cc1)[C@H](NC(=O)[C@@H](N)CCC[N+](C)(CCN)CCN)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C30H40F3N7O3/c1-29(43,21-9-11-22(12-10-21)30(31,32)33)26(28(42)38-23-18-20-6-3-4-8-25(20)37-19-23)39-27(41)24(36)7-5-15-40(2,16-13-34)17-14-35/h3-4,6,8-12,18-19,24,26,43H,5,7,13-17,34-36H2,1-2H3,(H-,38,39,41,42)/p+1/t24-,26+,29+/m0/s1
• InChIKey: FLHTVTZLFCEZAS-IHTKTJBKSA-O
• XLogP: 2.06
• TPSA: 169.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	6
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 bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S,3R)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium?

The IUPAC name of bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S,3R)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium (CID 25130717) is bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S,3R)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium.

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

The canonical SMILES for bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S,3R)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium is C[C@@](O)(c1ccc(C(F)(F)F)cc1)[C@H](NC(=O)[C@@H](N)CCC[N+](C)(CCN)CCN)C(=O)Nc1cnc2ccccc2c1.

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

The InChIKey is FLHTVTZLFCEZAS-IHTKTJBKSA-O. The full InChI is InChI=1S/C30H40F3N7O3/c1-29(43,21-9-11-22(12-10-21)30(31,32)33)26(28(42)38-23-18-20-6-3-4-8-25(20)37-19-23)39-27(41)24(36)7-5-15-40(2,16-13-34)17-14-35/h3-4,6,8-12,18-19,24,26,43H,5,7,13-17,34-36H2,1-2H3,(H-,38,39,41,42)/p+1/t24-,26+,29+/m0/s1.

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

bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S,3R)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium has a molecular weight of 604.70 g/mol, XLogP of 2.06, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S,3R)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium is sourced from PubChem (CID 25130717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).