[(5S)-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-oxo-5-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexyl]-methanimidoylazanium;2,2,2-trifluoroacetate

C49H56F3N7O11 — CID 161172427

About [(5S)-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-oxo-5-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexyl]-methanimidoylazanium;2,2,2-trifluoroacetate

[(5S)-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-oxo-5-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexyl]-methanimidoylazanium;2,2,2-trifluoroacetate (PubChem CID 161172427) has the molecular formula C49H56F3N7O11 and a molecular weight of 976.02 g/mol. Its IUPAC name is [(5S)-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-oxo-5-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexyl]-methanimidoylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(5S)-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-oxo-5-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexyl]-methanimidoylazanium;2,2,2-trifluoroacetate
• PubChem CID: 161172427
• Molecular Formula: C49H56F3N7O11
• Molecular Weight: 976.02 g/mol
• Exact Mass: 975.40
• IUPAC Name: [(5S)-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-oxo-5-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexyl]-methanimidoylazanium;2,2,2-trifluoroacetate
• SMILES: O=C([O-])C(F)(F)F.[H]/N=C/[NH2+]CCCC[C@H](NC(=O)CCNC(=O)c1ccc(-c2ccc(CCC)cc2)cc1)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C47H55N7O9.C2HF3O2/c1-4-7-29-9-12-31(13-10-29)32-14-16-33(17-15-32)44(59)50-23-21-41(57)52-37(8-5-6-22-49-27-48)46(61)54(3)42-34-18-20-40(56)36(26-34)35-24-30(11-19-39(35)55)25-38(47(62)63)53-43(58)28(2)51-45(42)60;3-2(4,5)1(6)7/h9-20,24,26-28,37-38,42,55-56H,4-8,21-23,25H2,1-3H3,(H2,48,49)(H,50,59)(H,51,60)(H,52,57)(H,53,58)(H,62,63);(H,6,7)/t28-,37-,38-,42-;/m0./s1
• InChIKey: VEPSGMPIOAJGSQ-XTCUGCIUSA-N
• XLogP: 2.46
• TPSA: 295.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.02
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-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-oxo-5-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexyl]-methanimidoylazanium;2,2,2-trifluoroacetate?

The IUPAC name of [(5S)-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-oxo-5-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexyl]-methanimidoylazanium;2,2,2-trifluoroacetate (CID 161172427) is [(5S)-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-oxo-5-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexyl]-methanimidoylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [(5S)-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-oxo-5-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexyl]-methanimidoylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for [(5S)-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-oxo-5-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexyl]-methanimidoylazanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[H]/N=C/[NH2+]CCCC[C@H](NC(=O)CCNC(=O)c1ccc(-c2ccc(CCC)cc2)cc1)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of [(5S)-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-oxo-5-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexyl]-methanimidoylazanium;2,2,2-trifluoroacetate?

The InChIKey is VEPSGMPIOAJGSQ-XTCUGCIUSA-N. The full InChI is InChI=1S/C47H55N7O9.C2HF3O2/c1-4-7-29-9-12-31(13-10-29)32-14-16-33(17-15-32)44(59)50-23-21-41(57)52-37(8-5-6-22-49-27-48)46(61)54(3)42-34-18-20-40(56)36(26-34)35-24-30(11-19-39(35)55)25-38(47(62)63)53-43(58)28(2)51-45(42)60;3-2(4,5)1(6)7/h9-20,24,26-28,37-38,42,55-56H,4-8,21-23,25H2,1-3H3,(H2,48,49)(H,50,59)(H,51,60)(H,52,57)(H,53,58)(H,62,63);(H,6,7)/t28-,37-,38-,42-;/m0./s1.

What are the key properties of [(5S)-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-oxo-5-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexyl]-methanimidoylazanium;2,2,2-trifluoroacetate?

[(5S)-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-oxo-5-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexyl]-methanimidoylazanium;2,2,2-trifluoroacetate has a molecular weight of 976.02 g/mol, XLogP of 2.46, 17 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-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-oxo-5-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexyl]-methanimidoylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 161172427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).