(2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide

C29H34F3N5O3 — CID 143988382

About (2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide

(2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide (PubChem CID 143988382) has the molecular formula C29H34F3N5O3 and a molecular weight of 557.62 g/mol. Its IUPAC name is (2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide.

Molecular Properties

• Compound Name: (2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide
• PubChem CID: 143988382
• Molecular Formula: C29H34F3N5O3
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.26
• IUPAC Name: (2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide
• SMILES: CCCN(CCN)C(=O)C[C@H](C)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C29H34F3N5O3/c1-3-13-37(14-12-33)26(38)15-19(2)27(39)36-25(16-20-8-10-22(11-9-20)29(30,31)32)28(40)35-23-17-21-6-4-5-7-24(21)34-18-23/h4-11,17-19,25H,3,12-16,33H2,1-2H3,(H,35,40)(H,36,39)/t19-,25-/m0/s1
• InChIKey: GHIDOCHIJJALAO-DFBJGRDBSA-N
• XLogP: 4.14
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide?

The IUPAC name of (2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide (CID 143988382) is (2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide.

What is the SMILES notation for (2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide?

The canonical SMILES for (2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide is CCCN(CCN)C(=O)C[C@H](C)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.

What is the InChIKey of (2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide?

The InChIKey is GHIDOCHIJJALAO-DFBJGRDBSA-N. The full InChI is InChI=1S/C29H34F3N5O3/c1-3-13-37(14-12-33)26(38)15-19(2)27(39)36-25(16-20-8-10-22(11-9-20)29(30,31)32)28(40)35-23-17-21-6-4-5-7-24(21)34-18-23/h4-11,17-19,25H,3,12-16,33H2,1-2H3,(H,35,40)(H,36,39)/t19-,25-/m0/s1.

What are the key properties of (2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide?

(2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide has a molecular weight of 557.62 g/mol, XLogP of 4.14, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide is sourced from PubChem (CID 143988382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).