2-[2-[(4S,11S,18S)-11,18-bis[2-(diaminomethylideneamino)ethyl]-2,9,16-trioxo-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-4-yl]ethyl]guanidine;tris(2,2,2-trifluoroacetic acid)

C30H36F9N15O12 — CID 45104346

IUPAC2-[2-[(4S,11S,18S)-11,18-bis[2-(diaminomethylideneamino)ethyl]-2,9,16-trioxo-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-4-yl]ethyl]guanidine;tris(2,2,2-trifluoroacetic acid)
SMILESNC(N)=NCC[C@@H]1NC(=O)c2coc(n2)[C@H](CCN=C(N)N)NC(=O)c2coc(n2)[C@H](CCN=C(N)N)NC(=O)c2coc1n2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33N15O6.3C2HF3O2/c25-22(26)31-4-1-10-19-37-14(7-43-19)17(41)35-12(3-6-33-24(29)30)21-39-15(9-45-21)18(42)36-11(2-5-32-23(27)28)20-38-13(8-44-20)16(40)34-10;3*3-2(4,5)1(6)7/h7-12H,1-6H2,(H,34,40)(H,35,41)(H,36,42)(H4,25,26,31)(H4,27,28,32)(H4,29,30,33);3*(H,6,7)/t10-,11-,12-;;;/m0.../s1
InChIKeyLDVHGCZOHRNYDP-YSZXOBSOSA-N
MW969.69 g/mol
LogP-0.73
Rot. Bonds9

About 2-[2-[(4S,11S,18S)-11,18-bis[2-(diaminomethylideneamino)ethyl]-2,9,16-trioxo-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-4-yl]ethyl]guanidine;tris(2,2,2-trifluoroacetic acid)

2-[2-[(4S,11S,18S)-11,18-bis[2-(diaminomethylideneamino)ethyl]-2,9,16-trioxo-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-4-yl]ethyl]guanidine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 45104346) has the molecular formula C30H36F9N15O12 and a molecular weight of 969.69 g/mol. Its IUPAC name is 2-[2-[(4S,11S,18S)-11,18-bis[2-(diaminomethylideneamino)ethyl]-2,9,16-trioxo-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-4-yl]ethyl]guanidine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-[(4S,11S,18S)-11,18-bis[2-(diaminomethylideneamino)ethyl]-2,9,16-trioxo-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-4-yl]ethyl]guanidine;tris(2,2,2-trifluoroacetic acid)
PubChem CID45104346
Molecular FormulaC30H36F9N15O12
Molecular Weight969.69 g/mol
Exact Mass969.25
IUPAC Name2-[2-[(4S,11S,18S)-11,18-bis[2-(diaminomethylideneamino)ethyl]-2,9,16-trioxo-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-4-yl]ethyl]guanidine;tris(2,2,2-trifluoroacetic acid)
SMILESNC(N)=NCC[C@@H]1NC(=O)c2coc(n2)[C@H](CCN=C(N)N)NC(=O)c2coc(n2)[C@H](CCN=C(N)N)NC(=O)c2coc1n2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33N15O6.3C2HF3O2/c25-22(26)31-4-1-10-19-37-14(7-43-19)17(41)35-12(3-6-33-24(29)30)21-39-15(9-45-21)18(42)36-11(2-5-32-23(27)28)20-38-13(8-44-20)16(40)34-10;3*3-2(4,5)1(6)7/h7-12H,1-6H2,(H,34,40)(H,35,41)(H,36,42)(H4,25,26,31)(H4,27,28,32)(H4,29,30,33);3*(H,6,7)/t10-,11-,12-;;;/m0.../s1
InChIKeyLDVHGCZOHRNYDP-YSZXOBSOSA-N
XLogP-0.73
TPSA470.49 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.69
LogP ≤ 5-0.73
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[2-[(4S,11S,18S)-11,18-bis[2-(diaminomethylideneamino)ethyl]-2,9,16-trioxo-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-4-yl]ethyl]guanidine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S,11S,18S)-11,18-bis[2-(diaminomethylideneamino)ethyl]-2,9,16-trioxo-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-4-yl]ethyl]guanidine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-[(4S,11S,18S)-11,18-bis[2-(diaminomethylideneamino)ethyl]-2,9,16-trioxo-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-4-yl]ethyl]guanidine;tris(2,2,2-trifluoroacetic acid) (CID 45104346) is 2-[2-[(4S,11S,18S)-11,18-bis[2-(diaminomethylideneamino)ethyl]-2,9,16-trioxo-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-4-yl]ethyl]guanidine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-[(4S,11S,18S)-11,18-bis[2-(diaminomethylideneamino)ethyl]-2,9,16-trioxo-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-4-yl]ethyl]guanidine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-[(4S,11S,18S)-11,18-bis[2-(diaminomethylideneamino)ethyl]-2,9,16-trioxo-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-4-yl]ethyl]guanidine;tris(2,2,2-trifluoroacetic acid) is NC(N)=NCC[C@@H]1NC(=O)c2coc(n2)[C@H](CCN=C(N)N)NC(=O)c2coc(n2)[C@H](CCN=C(N)N)NC(=O)c2coc1n2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[(4S,11S,18S)-11,18-bis[2-(diaminomethylideneamino)ethyl]-2,9,16-trioxo-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-4-yl]ethyl]guanidine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is LDVHGCZOHRNYDP-YSZXOBSOSA-N. The full InChI is InChI=1S/C24H33N15O6.3C2HF3O2/c25-22(26)31-4-1-10-19-37-14(7-43-19)17(41)35-12(3-6-33-24(29)30)21-39-15(9-45-21)18(42)36-11(2-5-32-23(27)28)20-38-13(8-44-20)16(40)34-10;3*3-2(4,5)1(6)7/h7-12H,1-6H2,(H,34,40)(H,35,41)(H,36,42)(H4,25,26,31)(H4,27,28,32)(H4,29,30,33);3*(H,6,7)/t10-,11-,12-;;;/m0.../s1.
What are the key properties of 2-[2-[(4S,11S,18S)-11,18-bis[2-(diaminomethylideneamino)ethyl]-2,9,16-trioxo-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-4-yl]ethyl]guanidine;tris(2,2,2-trifluoroacetic acid)?
2-[2-[(4S,11S,18S)-11,18-bis[2-(diaminomethylideneamino)ethyl]-2,9,16-trioxo-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-4-yl]ethyl]guanidine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 969.69 g/mol, XLogP of -0.73, 9 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S,11S,18S)-11,18-bis[2-(diaminomethylideneamino)ethyl]-2,9,16-trioxo-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-4-yl]ethyl]guanidine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 45104346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).