[(10S,23S)-23-(4-aminobutanoylamino)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2,2,2-trifluoroacetate

C₃₀H₂₈F₄N₄O₆ — CID 118438120

About [(10S,23S)-23-(4-aminobutanoylamino)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2,2,2-trifluoroacetate

[(10S,23S)-23-(4-aminobutanoylamino)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2,2,2-trifluoroacetate (PubChem CID 118438120) has the molecular formula C₃₀H₂₈F₄N₄O₆ and a molecular weight of 616.57 g/mol. Its IUPAC name is [(10S,23S)-23-(4-aminobutanoylamino)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(10S,23S)-23-(4-aminobutanoylamino)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2,2,2-trifluoroacetate
• PubChem CID: 118438120
• Molecular Formula: C₃₀H₂₈F₄N₄O₆
• Molecular Weight: 616.57 g/mol
• Exact Mass: 616.19
• IUPAC Name: [(10S,23S)-23-(4-aminobutanoylamino)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2,2,2-trifluoroacetate
• SMILES: CC[C@@]1(OC(=O)C(F)(F)F)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCN)CC3
• InChI: InChI=1S/C30H28F4N4O6/c1-3-29(44-28(42)30(32,33)34)17-9-21-25-15(11-38(21)26(40)16(17)12-43-27(29)41)24-19(36-22(39)5-4-8-35)7-6-14-13(2)18(31)10-20(37-25)23(14)24/h9-10,19H,3-8,11-12,35H2,1-2H3,(H,36,39)/t19-,29-/m0/s1
• InChIKey: AMPKIXOHBPRJCK-SLQAJWMNSA-N
• XLogP: 3.48
• TPSA: 142.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.57
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(10S,23S)-23-(4-aminobutanoylamino)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(10S,23S)-23-(4-aminobutanoylamino)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2,2,2-trifluoroacetate (CID 118438120) is [(10S,23S)-23-(4-aminobutanoylamino)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(10S,23S)-23-(4-aminobutanoylamino)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(10S,23S)-23-(4-aminobutanoylamino)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2,2,2-trifluoroacetate is CC[C@@]1(OC(=O)C(F)(F)F)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCN)CC3.

What is the InChIKey of [(10S,23S)-23-(4-aminobutanoylamino)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2,2,2-trifluoroacetate?

The InChIKey is AMPKIXOHBPRJCK-SLQAJWMNSA-N. The full InChI is InChI=1S/C30H28F4N4O6/c1-3-29(44-28(42)30(32,33)34)17-9-21-25-15(11-38(21)26(40)16(17)12-43-27(29)41)24-19(36-22(39)5-4-8-35)7-6-14-13(2)18(31)10-20(37-25)23(14)24/h9-10,19H,3-8,11-12,35H2,1-2H3,(H,36,39)/t19-,29-/m0/s1.

What are the key properties of [(10S,23S)-23-(4-aminobutanoylamino)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2,2,2-trifluoroacetate?

[(10S,23S)-23-(4-aminobutanoylamino)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2,2,2-trifluoroacetate has a molecular weight of 616.57 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S,23S)-23-(4-aminobutanoylamino)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118438120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118438120 — identifiers, structure, computed properties (public domain)

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