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

C27H33F3N6O2 — CID 158982686

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

(2S)-2,5-diamino-4,4-bis(aminomethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide (PubChem CID 158982686) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is (2S)-2,5-diamino-4,4-bis(aminomethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2,5-diamino-4,4-bis(aminomethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide
• PubChem CID: 158982686
• Molecular Formula: C27H33F3N6O2
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.26
• IUPAC Name: (2S)-2,5-diamino-4,4-bis(aminomethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide
• SMILES: NCC(CN)(CN)C[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1
• InChI: InChI=1S/C27H33F3N6O2/c28-27(29,30)20-7-5-17(6-8-20)10-23(36-25(38)21(34)12-26(14-31,15-32)16-33)24(37)11-18-9-19-3-1-2-4-22(19)35-13-18/h1-9,13,21,23H,10-12,14-16,31-34H2,(H,36,38)/t21-,23+/m0/s1
• InChIKey: NYNHCKHQXDDQIQ-JTHBVZDNSA-N
• XLogP: 1.67
• TPSA: 163.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2,5-diamino-4,4-bis(aminomethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide (CID 158982686) is (2S)-2,5-diamino-4,4-bis(aminomethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide.

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

The canonical SMILES for (2S)-2,5-diamino-4,4-bis(aminomethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide is NCC(CN)(CN)C[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.

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

The InChIKey is NYNHCKHQXDDQIQ-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H33F3N6O2/c28-27(29,30)20-7-5-17(6-8-20)10-23(36-25(38)21(34)12-26(14-31,15-32)16-33)24(37)11-18-9-19-3-1-2-4-22(19)35-13-18/h1-9,13,21,23H,10-12,14-16,31-34H2,(H,36,38)/t21-,23+/m0/s1.

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

(2S)-2,5-diamino-4,4-bis(aminomethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide has a molecular weight of 530.60 g/mol, XLogP of 1.67, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,5-diamino-4,4-bis(aminomethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide is sourced from PubChem (CID 158982686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).