[(5S)-5-[3-[[4-[4-[1-(1-adamantyl)ethyl]phenyl]benzoyl]amino]propanoylamino]-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate

C57H67F3N6O11 — CID 158843010

About [(5S)-5-[3-[[4-[4-[1-(1-adamantyl)ethyl]phenyl]benzoyl]amino]propanoylamino]-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate

[(5S)-5-[3-[[4-[4-[1-(1-adamantyl)ethyl]phenyl]benzoyl]amino]propanoylamino]-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate (PubChem CID 158843010) has the molecular formula C57H67F3N6O11 and a molecular weight of 1069.19 g/mol. Its IUPAC name is [(5S)-5-[3-[[4-[4-[1-(1-adamantyl)ethyl]phenyl]benzoyl]amino]propanoylamino]-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(5S)-5-[3-[[4-[4-[1-(1-adamantyl)ethyl]phenyl]benzoyl]amino]propanoylamino]-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 158843010
• Molecular Formula: C57H67F3N6O11
• Molecular Weight: 1069.19 g/mol
• Exact Mass: 1068.48
• IUPAC Name: [(5S)-5-[3-[[4-[4-[1-(1-adamantyl)ethyl]phenyl]benzoyl]amino]propanoylamino]-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate
• SMILES: CC(c1ccc(-c2ccc(C(=O)NCCC(=O)N[C@@H](CCCC[NH3+])C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C55H66N6O9.C2HF3O2/c1-31(55-28-34-22-35(29-55)24-36(23-34)30-55)37-8-10-38(11-9-37)39-12-14-40(15-13-39)51(66)57-21-19-48(64)59-44(6-4-5-20-56)53(68)61(3)49-41-16-18-47(63)43(27-41)42-25-33(7-17-46(42)62)26-45(54(69)70)60-50(65)32(2)58-52(49)67;3-2(4,5)1(6)7/h7-18,25,27,31-32,34-36,44-45,49,62-63H,4-6,19-24,26,28-30,56H2,1-3H3,(H,57,66)(H,58,67)(H,59,64)(H,60,65)(H,69,70);(H,6,7)/t31?,32-,34?,35?,36?,44-,45-,49-,55?;/m0./s1
• InChIKey: GBGXOYVGQCEEKF-XDIONMPYSA-N
• XLogP: 4.90
• TPSA: 282.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.19
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[3-[[4-[4-[1-(1-adamantyl)ethyl]phenyl]benzoyl]amino]propanoylamino]-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of [(5S)-5-[3-[[4-[4-[1-(1-adamantyl)ethyl]phenyl]benzoyl]amino]propanoylamino]-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate (CID 158843010) is [(5S)-5-[3-[[4-[4-[1-(1-adamantyl)ethyl]phenyl]benzoyl]amino]propanoylamino]-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [(5S)-5-[3-[[4-[4-[1-(1-adamantyl)ethyl]phenyl]benzoyl]amino]propanoylamino]-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for [(5S)-5-[3-[[4-[4-[1-(1-adamantyl)ethyl]phenyl]benzoyl]amino]propanoylamino]-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate is CC(c1ccc(-c2ccc(C(=O)NCCC(=O)N[C@@H](CCCC[NH3+])C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)F.

What is the InChIKey of [(5S)-5-[3-[[4-[4-[1-(1-adamantyl)ethyl]phenyl]benzoyl]amino]propanoylamino]-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate?

The InChIKey is GBGXOYVGQCEEKF-XDIONMPYSA-N. The full InChI is InChI=1S/C55H66N6O9.C2HF3O2/c1-31(55-28-34-22-35(29-55)24-36(23-34)30-55)37-8-10-38(11-9-37)39-12-14-40(15-13-39)51(66)57-21-19-48(64)59-44(6-4-5-20-56)53(68)61(3)49-41-16-18-47(63)43(27-41)42-25-33(7-17-46(42)62)26-45(54(69)70)60-50(65)32(2)58-52(49)67;3-2(4,5)1(6)7/h7-18,25,27,31-32,34-36,44-45,49,62-63H,4-6,19-24,26,28-30,56H2,1-3H3,(H,57,66)(H,58,67)(H,59,64)(H,60,65)(H,69,70);(H,6,7)/t31?,32-,34?,35?,36?,44-,45-,49-,55?;/m0./s1.

What are the key properties of [(5S)-5-[3-[[4-[4-[1-(1-adamantyl)ethyl]phenyl]benzoyl]amino]propanoylamino]-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate?

[(5S)-5-[3-[[4-[4-[1-(1-adamantyl)ethyl]phenyl]benzoyl]amino]propanoylamino]-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 1069.19 g/mol, XLogP of 4.90, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[3-[[4-[4-[1-(1-adamantyl)ethyl]phenyl]benzoyl]amino]propanoylamino]-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 158843010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).