tert-butyl (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoate;(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;2,2,2-trifluoroacetic acid

C46H65F3N4O16 — CID 159598447

About tert-butyl (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoate;(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;2,2,2-trifluoroacetic acid

tert-butyl (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoate;(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 159598447) has the molecular formula C46H65F3N4O16 and a molecular weight of 987.03 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoate;(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoate;(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 159598447
• Molecular Formula: C46H65F3N4O16
• Molecular Weight: 987.03 g/mol
• Exact Mass: 986.43
• IUPAC Name: tert-butyl (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoate;(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;2,2,2-trifluoroacetic acid
• SMILES: C[C@H](CC(=O)[C@H](C)NC(=O)CCCCC(=O)CCCN1C(=O)C=CC1=O)C(=O)O.C[C@H](CC(=O)[C@H](C)NC(=O)CCCCC(=O)CCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H36N2O7.C20H28N2O7.C2HF3O2/c1-16(23(32)33-24(3,4)5)15-19(28)17(2)25-20(29)11-7-6-9-18(27)10-8-14-26-21(30)12-13-22(26)31;1-13(20(28)29)12-16(24)14(2)21-17(25)8-4-3-6-15(23)7-5-11-22-18(26)9-10-19(22)27;3-2(4,5)1(6)7/h12-13,16-17H,6-11,14-15H2,1-5H3,(H,25,29);9-10,13-14H,3-8,11-12H2,1-2H3,(H,21,25)(H,28,29);(H,6,7)/t16-,17+;13-,14+;/m11./s1
• InChIKey: FHXXFCXTHHOAGO-AXTUHVFYSA-N
• XLogP: 3.90
• TPSA: 302.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.03
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoate;(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoate;(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;2,2,2-trifluoroacetic acid (CID 159598447) is tert-butyl (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoate;(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoate;(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoate;(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;2,2,2-trifluoroacetic acid is C[C@H](CC(=O)[C@H](C)NC(=O)CCCCC(=O)CCCN1C(=O)C=CC1=O)C(=O)O.C[C@H](CC(=O)[C@H](C)NC(=O)CCCCC(=O)CCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoate;(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is FHXXFCXTHHOAGO-AXTUHVFYSA-N. The full InChI is InChI=1S/C24H36N2O7.C20H28N2O7.C2HF3O2/c1-16(23(32)33-24(3,4)5)15-19(28)17(2)25-20(29)11-7-6-9-18(27)10-8-14-26-21(30)12-13-22(26)31;1-13(20(28)29)12-16(24)14(2)21-17(25)8-4-3-6-15(23)7-5-11-22-18(26)9-10-19(22)27;3-2(4,5)1(6)7/h12-13,16-17H,6-11,14-15H2,1-5H3,(H,25,29);9-10,13-14H,3-8,11-12H2,1-2H3,(H,21,25)(H,28,29);(H,6,7)/t16-,17+;13-,14+;/m11./s1.

What are the key properties of tert-butyl (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoate;(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;2,2,2-trifluoroacetic acid?

tert-butyl (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoate;(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 987.03 g/mol, XLogP of 3.90, 28 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoate;(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159598447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).