(2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid

C49H58F8N6O9 — CID 129218684

About (2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid

(2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid (PubChem CID 129218684) has the molecular formula C49H58F8N6O9 and a molecular weight of 1027.02 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 129218684
• Molecular Formula: C49H58F8N6O9
• Molecular Weight: 1027.02 g/mol
• Exact Mass: 1026.41
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid
• SMILES: CCCCCc1cc2c(CCCCCNC(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCC(=O)Oc4c(F)c(F)c(F)c(F)c4F)C(C)C)cc3)cccc2nc1N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C47H57F5N6O7.C2HF3O2/c1-5-6-8-15-31-25-33-30(16-13-17-34(33)57-44(31)53)14-9-7-12-24-54-47(63)64-26-29-20-22-32(23-21-29)56-45(61)28(4)55-46(62)42(27(2)3)58-35(59)18-10-11-19-36(60)65-43-40(51)38(49)37(48)39(50)41(43)52;3-2(4,5)1(6)7/h13,16-17,20-23,25,27-28,42H,5-12,14-15,18-19,24,26H2,1-4H3,(H2,53,57)(H,54,63)(H,55,62)(H,56,61)(H,58,59);(H,6,7)/t28-,42-;/m0./s1
• InChIKey: WTOWBBOIJKZYFY-WHCQIZAOSA-N
• XLogP: 9.27
• TPSA: 228.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.02
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid (CID 129218684) is (2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid is CCCCCc1cc2c(CCCCCNC(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCC(=O)Oc4c(F)c(F)c(F)c(F)c4F)C(C)C)cc3)cccc2nc1N.O=C(O)C(F)(F)F.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid?

The InChIKey is WTOWBBOIJKZYFY-WHCQIZAOSA-N. The full InChI is InChI=1S/C47H57F5N6O7.C2HF3O2/c1-5-6-8-15-31-25-33-30(16-13-17-34(33)57-44(31)53)14-9-7-12-24-54-47(63)64-26-29-20-22-32(23-21-29)56-45(61)28(4)55-46(62)42(27(2)3)58-35(59)18-10-11-19-36(60)65-43-40(51)38(49)37(48)39(50)41(43)52;3-2(4,5)1(6)7/h13,16-17,20-23,25,27-28,42H,5-12,14-15,18-19,24,26H2,1-4H3,(H2,53,57)(H,54,63)(H,55,62)(H,56,61)(H,58,59);(H,6,7)/t28-,42-;/m0./s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid?

(2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid has a molecular weight of 1027.02 g/mol, XLogP of 9.27, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129218684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).