(3S)-3-amino-N,N-bis(2-aminoethyl)-4-oxo-4-[2-(quinolin-1-ium-3-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]butanamide

C26H32F3N8O3+ — CID 123456588

About (3S)-3-amino-N,N-bis(2-aminoethyl)-4-oxo-4-[2-(quinolin-1-ium-3-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]butanamide

(3S)-3-amino-N,N-bis(2-aminoethyl)-4-oxo-4-[2-(quinolin-1-ium-3-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]butanamide (PubChem CID 123456588) has the molecular formula C26H32F3N8O3+ and a molecular weight of 561.59 g/mol. Its IUPAC name is (3S)-3-amino-N,N-bis(2-aminoethyl)-4-oxo-4-[2-(quinolin-1-ium-3-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]butanamide.

Molecular Properties

• Compound Name: (3S)-3-amino-N,N-bis(2-aminoethyl)-4-oxo-4-[2-(quinolin-1-ium-3-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]butanamide
• PubChem CID: 123456588
• Molecular Formula: C26H32F3N8O3+
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.25
• IUPAC Name: (3S)-3-amino-N,N-bis(2-aminoethyl)-4-oxo-4-[2-(quinolin-1-ium-3-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]butanamide
• SMILES: NCCN(CCN)C(=O)C[C@H](N)C(=O)NN(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1c[nH+]c2ccccc2c1
• InChI: InChI=1S/C26H31F3N8O3/c27-26(28,29)19-7-5-17(6-8-19)16-37(25(40)34-20-13-18-3-1-2-4-22(18)33-15-20)35-24(39)21(32)14-23(38)36(11-9-30)12-10-31/h1-8,13,15,21H,9-12,14,16,30-32H2,(H,34,40)(H,35,39)/p+1/t21-/m0/s1
• InChIKey: WVLJQRVYPHMCJZ-NRFANRHFSA-O
• XLogP: 1.20
• TPSA: 173.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N,N-bis(2-aminoethyl)-4-oxo-4-[2-(quinolin-1-ium-3-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]butanamide?

The IUPAC name of (3S)-3-amino-N,N-bis(2-aminoethyl)-4-oxo-4-[2-(quinolin-1-ium-3-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]butanamide (CID 123456588) is (3S)-3-amino-N,N-bis(2-aminoethyl)-4-oxo-4-[2-(quinolin-1-ium-3-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]butanamide.

What is the SMILES notation for (3S)-3-amino-N,N-bis(2-aminoethyl)-4-oxo-4-[2-(quinolin-1-ium-3-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]butanamide?

The canonical SMILES for (3S)-3-amino-N,N-bis(2-aminoethyl)-4-oxo-4-[2-(quinolin-1-ium-3-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]butanamide is NCCN(CCN)C(=O)C[C@H](N)C(=O)NN(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1c[nH+]c2ccccc2c1.

What is the InChIKey of (3S)-3-amino-N,N-bis(2-aminoethyl)-4-oxo-4-[2-(quinolin-1-ium-3-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]butanamide?

The InChIKey is WVLJQRVYPHMCJZ-NRFANRHFSA-O. The full InChI is InChI=1S/C26H31F3N8O3/c27-26(28,29)19-7-5-17(6-8-19)16-37(25(40)34-20-13-18-3-1-2-4-22(18)33-15-20)35-24(39)21(32)14-23(38)36(11-9-30)12-10-31/h1-8,13,15,21H,9-12,14,16,30-32H2,(H,34,40)(H,35,39)/p+1/t21-/m0/s1.

What are the key properties of (3S)-3-amino-N,N-bis(2-aminoethyl)-4-oxo-4-[2-(quinolin-1-ium-3-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]butanamide?

(3S)-3-amino-N,N-bis(2-aminoethyl)-4-oxo-4-[2-(quinolin-1-ium-3-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]butanamide has a molecular weight of 561.59 g/mol, XLogP of 1.20, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-N,N-bis(2-aminoethyl)-4-oxo-4-[2-(quinolin-1-ium-3-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]butanamide is sourced from PubChem (CID 123456588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).