(2S)-2-[[4-methyl-1-(oxetan-3-yl)azepane-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

C35H36F3N3O5 — CID 177292099

About (2S)-2-[[4-methyl-1-(oxetan-3-yl)azepane-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

(2S)-2-[[4-methyl-1-(oxetan-3-yl)azepane-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 177292099) has the molecular formula C35H36F3N3O5 and a molecular weight of 635.68 g/mol. Its IUPAC name is (2S)-2-[[4-methyl-1-(oxetan-3-yl)azepane-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-methyl-1-(oxetan-3-yl)azepane-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
• PubChem CID: 177292099
• Molecular Formula: C35H36F3N3O5
• Molecular Weight: 635.68 g/mol
• Exact Mass: 635.26
• IUPAC Name: (2S)-2-[[4-methyl-1-(oxetan-3-yl)azepane-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
• SMILES: Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C4(C)CCCN(C5COC5)CC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
• InChI: InChI=1S/C35H36F3N3O5/c1-34(14-7-16-41(17-15-34)22-19-46-20-22)33(45)39-27(32(43)44)18-21-8-5-11-24-23(21)10-6-12-25(24)29-30(35(36,37)38)26-9-3-4-13-28(26)40(2)31(29)42/h3-6,8-13,22,27H,7,14-20H2,1-2H3,(H,39,45)(H,43,44)/t27-,34?/m0/s1
• InChIKey: YDHCITLIPRHIFA-DVRVPOOOSA-N
• XLogP: 5.38
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.68
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-methyl-1-(oxetan-3-yl)azepane-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?

The IUPAC name of (2S)-2-[[4-methyl-1-(oxetan-3-yl)azepane-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 177292099) is (2S)-2-[[4-methyl-1-(oxetan-3-yl)azepane-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-methyl-1-(oxetan-3-yl)azepane-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[4-methyl-1-(oxetan-3-yl)azepane-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C4(C)CCCN(C5COC5)CC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21.

What is the InChIKey of (2S)-2-[[4-methyl-1-(oxetan-3-yl)azepane-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?

The InChIKey is YDHCITLIPRHIFA-DVRVPOOOSA-N. The full InChI is InChI=1S/C35H36F3N3O5/c1-34(14-7-16-41(17-15-34)22-19-46-20-22)33(45)39-27(32(43)44)18-21-8-5-11-24-23(21)10-6-12-25(24)29-30(35(36,37)38)26-9-3-4-13-28(26)40(2)31(29)42/h3-6,8-13,22,27H,7,14-20H2,1-2H3,(H,39,45)(H,43,44)/t27-,34?/m0/s1.

What are the key properties of (2S)-2-[[4-methyl-1-(oxetan-3-yl)azepane-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?

(2S)-2-[[4-methyl-1-(oxetan-3-yl)azepane-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 635.68 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-methyl-1-(oxetan-3-yl)azepane-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177292099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).