(2S)-2-amino-N'-[3,5-bis(aminomethyl)piperidin-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide

C31H38F3N7O3 — CID 158982687

About (2S)-2-amino-N'-[3,5-bis(aminomethyl)piperidin-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide

(2S)-2-amino-N'-[3,5-bis(aminomethyl)piperidin-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide (PubChem CID 158982687) has the molecular formula C31H38F3N7O3 and a molecular weight of 613.69 g/mol. Its IUPAC name is (2S)-2-amino-N'-[3,5-bis(aminomethyl)piperidin-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N'-[3,5-bis(aminomethyl)piperidin-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide
• PubChem CID: 158982687
• Molecular Formula: C31H38F3N7O3
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.30
• IUPAC Name: (2S)-2-amino-N'-[3,5-bis(aminomethyl)piperidin-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide
• SMILES: NCC1CC(CN)CN(NC(=O)C[C@H](N)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)Cc2cnc3ccccc3c2)C1
• InChI: InChI=1S/C31H38F3N7O3/c32-31(33,34)24-7-5-19(6-8-24)11-27(28(42)12-20-10-23-3-1-2-4-26(23)38-16-20)39-30(44)25(37)13-29(43)40-41-17-21(14-35)9-22(15-36)18-41/h1-8,10,16,21-22,25,27H,9,11-15,17-18,35-37H2,(H,39,44)(H,40,43)/t21?,22?,25-,27-/m0/s1
• InChIKey: RFBSPWUFYFJAGH-RRYRROGDSA-N
• XLogP: 1.70
• TPSA: 169.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-N'-[3,5-bis(aminomethyl)piperidin-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide (CID 158982687) is (2S)-2-amino-N'-[3,5-bis(aminomethyl)piperidin-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide.

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

The canonical SMILES for (2S)-2-amino-N'-[3,5-bis(aminomethyl)piperidin-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide is NCC1CC(CN)CN(NC(=O)C[C@H](N)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)Cc2cnc3ccccc3c2)C1.

What is the InChIKey of (2S)-2-amino-N'-[3,5-bis(aminomethyl)piperidin-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide?

The InChIKey is RFBSPWUFYFJAGH-RRYRROGDSA-N. The full InChI is InChI=1S/C31H38F3N7O3/c32-31(33,34)24-7-5-19(6-8-24)11-27(28(42)12-20-10-23-3-1-2-4-26(23)38-16-20)39-30(44)25(37)13-29(43)40-41-17-21(14-35)9-22(15-36)18-41/h1-8,10,16,21-22,25,27H,9,11-15,17-18,35-37H2,(H,39,44)(H,40,43)/t21?,22?,25-,27-/m0/s1.

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

(2S)-2-amino-N'-[3,5-bis(aminomethyl)piperidin-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide has a molecular weight of 613.69 g/mol, XLogP of 1.70, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N'-[3,5-bis(aminomethyl)piperidin-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide is sourced from PubChem (CID 158982687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).