ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-(cycloheptylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]butanoate

C39H44ClF3N8O5 — CID 129034280

About ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-(cycloheptylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]butanoate

ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-(cycloheptylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]butanoate (PubChem CID 129034280) has the molecular formula C39H44ClF3N8O5 and a molecular weight of 797.28 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-(cycloheptylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]butanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-(cycloheptylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]butanoate
• PubChem CID: 129034280
• Molecular Formula: C39H44ClF3N8O5
• Molecular Weight: 797.28 g/mol
• Exact Mass: 796.31
• IUPAC Name: ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-(cycloheptylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]butanoate
• SMILES: C=C1C(=O)C(NCC[C@H](NC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)C(=O)OCC)=C1NC1CCCCCC1
• InChI: InChI=1S/C39H44ClF3N8O5/c1-3-55-34(54)29(18-21-44-31-30(23(2)32(31)52)45-27-8-6-4-5-7-9-27)47-33(53)24-10-16-28(17-11-24)46-35-48-36(50-37(49-35)56-22-39(41,42)43)51-38(19-20-38)25-12-14-26(40)15-13-25/h10-17,27,29,44-45H,2-9,18-22H2,1H3,(H,47,53)(H2,46,48,49,50,51)/t29-/m0/s1
• InChIKey: GCFNIHIFLVMYAJ-LJAQVGFWSA-N
• XLogP: 6.61
• TPSA: 168.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.28
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-(cycloheptylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]butanoate?

The IUPAC name of ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-(cycloheptylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]butanoate (CID 129034280) is ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-(cycloheptylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]butanoate.

What is the SMILES notation for ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-(cycloheptylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]butanoate?

The canonical SMILES for ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-(cycloheptylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]butanoate is C=C1C(=O)C(NCC[C@H](NC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)C(=O)OCC)=C1NC1CCCCCC1.

What is the InChIKey of ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-(cycloheptylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]butanoate?

The InChIKey is GCFNIHIFLVMYAJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H44ClF3N8O5/c1-3-55-34(54)29(18-21-44-31-30(23(2)32(31)52)45-27-8-6-4-5-7-9-27)47-33(53)24-10-16-28(17-11-24)46-35-48-36(50-37(49-35)56-22-39(41,42)43)51-38(19-20-38)25-12-14-26(40)15-13-25/h10-17,27,29,44-45H,2-9,18-22H2,1H3,(H,47,53)(H2,46,48,49,50,51)/t29-/m0/s1.

What are the key properties of ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-(cycloheptylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]butanoate?

ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-(cycloheptylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]butanoate has a molecular weight of 797.28 g/mol, XLogP of 6.61, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-(cycloheptylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]butanoate is sourced from PubChem (CID 129034280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).