[(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-(7-phenylheptyl)benzoyl]amino]propanoylamino]hexyl]azanium;2,2,2-trifluoroacetate

C52H63F3N6O11 — CID 161460101

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-(7-phenylheptyl)benzoyl]amino]propanoylamino]hexyl]azanium;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-(7-phenylheptyl)benzoyl]amino]propanoylamino]hexyl]azanium;2,2,2-trifluoroacetate (PubChem CID 161460101) has the molecular formula C52H63F3N6O11 and a molecular weight of 1005.10 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-(7-phenylheptyl)benzoyl]amino]propanoylamino]hexyl]azanium;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-(7-phenylheptyl)benzoyl]amino]propanoylamino]hexyl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 161460101
• Molecular Formula: C52H63F3N6O11
• Molecular Weight: 1005.10 g/mol
• Exact Mass: 1004.45
• 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-(7-phenylheptyl)benzoyl]amino]propanoylamino]hexyl]azanium;2,2,2-trifluoroacetate
• SMILES: C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCCC[NH3+])NC(=O)CCNC(=O)c2ccc(CCCCCCCc3ccccc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)O)NC1=O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C50H62N6O9.C2HF3O2/c1-32-46(60)55-41(50(64)65)30-35-20-24-42(57)38(29-35)39-31-37(23-25-43(39)58)45(48(62)53-32)56(2)49(63)40(17-11-12-27-51)54-44(59)26-28-52-47(61)36-21-18-34(19-22-36)16-8-5-3-4-7-13-33-14-9-6-10-15-33;3-2(4,5)1(6)7/h6,9-10,14-15,18-25,29,31-32,40-41,45,57-58H,3-5,7-8,11-13,16-17,26-28,30,51H2,1-2H3,(H,52,61)(H,53,62)(H,54,59)(H,55,60)(H,64,65);(H,6,7)/t32-,40-,41-,45-;/m0./s1
• InChIKey: BJPXEOYTGOEOGT-VYTMOZNDSA-N
• XLogP: 3.65
• TPSA: 282.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.10
LogP ≤ 5	3.65
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)-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-(7-phenylheptyl)benzoyl]amino]propanoylamino]hexyl]azanium;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-(7-phenylheptyl)benzoyl]amino]propanoylamino]hexyl]azanium;2,2,2-trifluoroacetate (CID 161460101) 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-(7-phenylheptyl)benzoyl]amino]propanoylamino]hexyl]azanium;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-(7-phenylheptyl)benzoyl]amino]propanoylamino]hexyl]azanium;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-(7-phenylheptyl)benzoyl]amino]propanoylamino]hexyl]azanium;2,2,2-trifluoroacetate is C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCCC[NH3+])NC(=O)CCNC(=O)c2ccc(CCCCCCCc3ccccc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)O)NC1=O.O=C([O-])C(F)(F)F.

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-(7-phenylheptyl)benzoyl]amino]propanoylamino]hexyl]azanium;2,2,2-trifluoroacetate?

The InChIKey is BJPXEOYTGOEOGT-VYTMOZNDSA-N. The full InChI is InChI=1S/C50H62N6O9.C2HF3O2/c1-32-46(60)55-41(50(64)65)30-35-20-24-42(57)38(29-35)39-31-37(23-25-43(39)58)45(48(62)53-32)56(2)49(63)40(17-11-12-27-51)54-44(59)26-28-52-47(61)36-21-18-34(19-22-36)16-8-5-3-4-7-13-33-14-9-6-10-15-33;3-2(4,5)1(6)7/h6,9-10,14-15,18-25,29,31-32,40-41,45,57-58H,3-5,7-8,11-13,16-17,26-28,30,51H2,1-2H3,(H,52,61)(H,53,62)(H,54,59)(H,55,60)(H,64,65);(H,6,7)/t32-,40-,41-,45-;/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-(7-phenylheptyl)benzoyl]amino]propanoylamino]hexyl]azanium;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-(7-phenylheptyl)benzoyl]amino]propanoylamino]hexyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 1005.10 g/mol, XLogP of 3.65, 20 rotatable bonds, 8 hydrogen bond donors, and 10 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-(7-phenylheptyl)benzoyl]amino]propanoylamino]hexyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 161460101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).