2,5-diamino-4-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide

C25H29F3N6O2 — CID 46221891

About 2,5-diamino-4-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide

2,5-diamino-4-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide (PubChem CID 46221891) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 2,5-diamino-4-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 2,5-diamino-4-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide
• PubChem CID: 46221891
• Molecular Formula: C25H29F3N6O2
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.23
• IUPAC Name: 2,5-diamino-4-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide
• SMILES: NCC(CN)CC(N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C25H29F3N6O2/c26-25(27,28)18-7-5-15(6-8-18)10-22(34-23(35)20(31)9-16(12-29)13-30)24(36)33-19-11-17-3-1-2-4-21(17)32-14-19/h1-8,11,14,16,20,22H,9-10,12-13,29-31H2,(H,33,36)(H,34,35)/t20?,22-/m0/s1
• InChIKey: ODLXTECAOPWMTA-IAXKEJLGSA-N
• XLogP: 2.17
• TPSA: 149.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-4-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide?

The IUPAC name of 2,5-diamino-4-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide (CID 46221891) is 2,5-diamino-4-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide.

What is the SMILES notation for 2,5-diamino-4-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide?

The canonical SMILES for 2,5-diamino-4-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide is NCC(CN)CC(N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.

What is the InChIKey of 2,5-diamino-4-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide?

The InChIKey is ODLXTECAOPWMTA-IAXKEJLGSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c26-25(27,28)18-7-5-15(6-8-18)10-22(34-23(35)20(31)9-16(12-29)13-30)24(36)33-19-11-17-3-1-2-4-21(17)32-14-19/h1-8,11,14,16,20,22H,9-10,12-13,29-31H2,(H,33,36)(H,34,35)/t20?,22-/m0/s1.

What are the key properties of 2,5-diamino-4-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide?

2,5-diamino-4-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide has a molecular weight of 502.54 g/mol, XLogP of 2.17, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-diamino-4-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide is sourced from PubChem (CID 46221891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).