(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-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]amino]butanoic acid

C39H39ClF3N7O6 — CID 158131723

About (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-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]amino]butanoic acid

(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-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]amino]butanoic acid (PubChem CID 158131723) has the molecular formula C39H39ClF3N7O6 and a molecular weight of 794.23 g/mol. Its IUPAC name is (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-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (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-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]amino]butanoic acid
• PubChem CID: 158131723
• Molecular Formula: C39H39ClF3N7O6
• Molecular Weight: 794.23 g/mol
• Exact Mass: 793.26
• IUPAC Name: (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-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]amino]butanoic acid
• SMILES: O=C(CCC1CCCc2ccccc21)C(=O)NCC[C@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)O
• InChI: InChI=1S/C39H39ClF3N7O6/c40-27-13-11-26(12-14-27)38(19-20-38)50-36-47-35(48-37(49-36)56-22-39(41,42)43)45-28-15-8-25(9-16-28)32(52)46-30(34(54)55)18-21-44-33(53)31(51)17-10-24-6-3-5-23-4-1-2-7-29(23)24/h1-2,4,7-9,11-16,24,30H,3,5-6,10,17-22H2,(H,44,53)(H,46,52)(H,54,55)(H2,45,47,48,49,50)/t24?,30-/m0/s1
• InChIKey: FSVXCEWDWXDNKU-FZNWDQQTSA-N
• XLogP: 6.47
• TPSA: 184.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.23
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]amino]butanoic acid?

The IUPAC name of (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-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]amino]butanoic acid (CID 158131723) is (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-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]amino]butanoic acid.

What is the SMILES notation for (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-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]amino]butanoic acid?

The canonical SMILES for (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-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]amino]butanoic acid is O=C(CCC1CCCc2ccccc21)C(=O)NCC[C@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)O.

What is the InChIKey of (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-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]amino]butanoic acid?

The InChIKey is FSVXCEWDWXDNKU-FZNWDQQTSA-N. The full InChI is InChI=1S/C39H39ClF3N7O6/c40-27-13-11-26(12-14-27)38(19-20-38)50-36-47-35(48-37(49-36)56-22-39(41,42)43)45-28-15-8-25(9-16-28)32(52)46-30(34(54)55)18-21-44-33(53)31(51)17-10-24-6-3-5-23-4-1-2-7-29(23)24/h1-2,4,7-9,11-16,24,30H,3,5-6,10,17-22H2,(H,44,53)(H,46,52)(H,54,55)(H2,45,47,48,49,50)/t24?,30-/m0/s1.

What are the key properties of (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-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]amino]butanoic acid?

(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-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]amino]butanoic acid has a molecular weight of 794.23 g/mol, XLogP of 6.47, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]amino]butanoic acid is sourced from PubChem (CID 158131723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).