7-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-5-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide

C40H55F6N13O6 — CID 91223674

IUPAC7-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-5-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide
SMILESCCC1=C(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c2OCCN)C=C(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCNC(N)N)c2OCCN)N=CC1
InChIInChI=1S/C40H55F6N13O6/c1-2-22-9-14-53-30(36(63)59-29-20-24(40(44,45)46)18-27(34(29)65-16-11-48)57-32(61)8-4-6-13-55-38(51)52)21-25(22)35(62)58-28-19-23(39(41,42)43)17-26(33(28)64-15-10-47)56-31(60)7-3-5-12-54-37(49)50/h14,17-21,38,55H,2-13,15-16,47-48,51-52H2,1H3,(H,56,60)(H,57,61)(H,58,62)(H,59,63)(H4,49,50,54)
InChIKeyTXFVNXQBAIRAKQ-UHFFFAOYSA-N
MW927.95 g/mol
LogP3.32
Rot. Bonds24

About 7-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-5-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide

7-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-5-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide (PubChem CID 91223674) has the molecular formula C40H55F6N13O6 and a molecular weight of 927.95 g/mol. Its IUPAC name is 7-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-5-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-5-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide
PubChem CID91223674
Molecular FormulaC40H55F6N13O6
Molecular Weight927.95 g/mol
Exact Mass927.43
IUPAC Name7-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-5-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide
SMILESCCC1=C(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c2OCCN)C=C(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCNC(N)N)c2OCCN)N=CC1
InChIInChI=1S/C40H55F6N13O6/c1-2-22-9-14-53-30(36(63)59-29-20-24(40(44,45)46)18-27(34(29)65-16-11-48)57-32(61)8-4-6-13-55-38(51)52)21-25(22)35(62)58-28-19-23(39(41,42)43)17-26(33(28)64-15-10-47)56-31(60)7-3-5-12-54-37(49)50/h14,17-21,38,55H,2-13,15-16,47-48,51-52H2,1H3,(H,56,60)(H,57,61)(H,58,62)(H,59,63)(H4,49,50,54)
InChIKeyTXFVNXQBAIRAKQ-UHFFFAOYSA-N
XLogP3.32
TPSA327.73 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.95
LogP ≤ 53.32
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-5-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide?
The IUPAC name of 7-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-5-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide (CID 91223674) is 7-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-5-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-5-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-5-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide is CCC1=C(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c2OCCN)C=C(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCNC(N)N)c2OCCN)N=CC1.
What is the InChIKey of 7-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-5-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide?
The InChIKey is TXFVNXQBAIRAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55F6N13O6/c1-2-22-9-14-53-30(36(63)59-29-20-24(40(44,45)46)18-27(34(29)65-16-11-48)57-32(61)8-4-6-13-55-38(51)52)21-25(22)35(62)58-28-19-23(39(41,42)43)17-26(33(28)64-15-10-47)56-31(60)7-3-5-12-54-37(49)50/h14,17-21,38,55H,2-13,15-16,47-48,51-52H2,1H3,(H,56,60)(H,57,61)(H,58,62)(H,59,63)(H4,49,50,54).
What are the key properties of 7-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-5-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide?
7-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-5-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide has a molecular weight of 927.95 g/mol, XLogP of 3.32, 24 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-5-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide is sourced from PubChem (CID 91223674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).