(2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide

C27H33F3N7O2S+ — CID 59367085

About (2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide

(2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide (PubChem CID 59367085) has the molecular formula C27H33F3N7O2S+ and a molecular weight of 576.67 g/mol. Its IUPAC name is (2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide
• PubChem CID: 59367085
• Molecular Formula: C27H33F3N7O2S+
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.24
• IUPAC Name: (2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide
• SMILES: NCCN(CN)C(=S)CC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1c[nH+]c2ccccc2c1
• InChI: InChI=1S/C27H32F3N7O2S/c28-27(29,30)19-7-5-17(6-8-19)13-23(26(39)35-20-14-18-3-1-2-4-22(18)34-15-20)36-25(38)21(33)9-10-24(40)37(16-32)12-11-31/h1-8,14-15,21,23H,9-13,16,31-33H2,(H,35,39)(H,36,38)/p+1/t21-,23+/m0/s1
• InChIKey: OYNLMCSZPODLQX-JTHBVZDNSA-O
• XLogP: 1.95
• TPSA: 153.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide?

The IUPAC name of (2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide (CID 59367085) is (2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide.

What is the SMILES notation for (2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide?

The canonical SMILES for (2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide is NCCN(CN)C(=S)CC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1c[nH+]c2ccccc2c1.

What is the InChIKey of (2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide?

The InChIKey is OYNLMCSZPODLQX-JTHBVZDNSA-O. The full InChI is InChI=1S/C27H32F3N7O2S/c28-27(29,30)19-7-5-17(6-8-19)13-23(26(39)35-20-14-18-3-1-2-4-22(18)34-15-20)36-25(38)21(33)9-10-24(40)37(16-32)12-11-31/h1-8,14-15,21,23H,9-13,16,31-33H2,(H,35,39)(H,36,38)/p+1/t21-,23+/m0/s1.

What are the key properties of (2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide?

(2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide has a molecular weight of 576.67 g/mol, XLogP of 1.95, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide is sourced from PubChem (CID 59367085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).