5-N,7-N-bis[2-(2-aminoethylsulfanyl)-3-[3-(diaminomethylideneamino)propanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide

C36H45F6N13O4S2 — CID 91616241

IUPAC5-N,7-N-bis[2-(2-aminoethylsulfanyl)-3-[3-(diaminomethylideneamino)propanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide
SMILESCCC1=C(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCN=C(N)N)c2SCCN)C=C(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCN=C(N)N)c2SCCN)N=CC1
InChIInChI=1S/C36H45F6N13O4S2/c1-2-18-3-8-49-26(32(59)55-25-16-20(36(40,41)42)14-23(30(25)61-12-7-44)53-28(57)5-10-51-34(47)48)17-21(18)31(58)54-24-15-19(35(37,38)39)13-22(29(24)60-11-6-43)52-27(56)4-9-50-33(45)46/h8,13-17H,2-7,9-12,43-44H2,1H3,(H,52,56)(H,53,57)(H,54,58)(H,55,59)(H4,45,46,50)(H4,47,48,51)
InChIKeyNDKPNIIXEYDDMJ-UHFFFAOYSA-N
MW901.96 g/mol
LogP3.67
Rot. Bonds19

About 5-N,7-N-bis[2-(2-aminoethylsulfanyl)-3-[3-(diaminomethylideneamino)propanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide

5-N,7-N-bis[2-(2-aminoethylsulfanyl)-3-[3-(diaminomethylideneamino)propanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide (PubChem CID 91616241) has the molecular formula C36H45F6N13O4S2 and a molecular weight of 901.96 g/mol. Its IUPAC name is 5-N,7-N-bis[2-(2-aminoethylsulfanyl)-3-[3-(diaminomethylideneamino)propanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N,7-N-bis[2-(2-aminoethylsulfanyl)-3-[3-(diaminomethylideneamino)propanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide
PubChem CID91616241
Molecular FormulaC36H45F6N13O4S2
Molecular Weight901.96 g/mol
Exact Mass901.31
IUPAC Name5-N,7-N-bis[2-(2-aminoethylsulfanyl)-3-[3-(diaminomethylideneamino)propanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide
SMILESCCC1=C(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCN=C(N)N)c2SCCN)C=C(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCN=C(N)N)c2SCCN)N=CC1
InChIInChI=1S/C36H45F6N13O4S2/c1-2-18-3-8-49-26(32(59)55-25-16-20(36(40,41)42)14-23(30(25)61-12-7-44)53-28(57)5-10-51-34(47)48)17-21(18)31(58)54-24-15-19(35(37,38)39)13-22(29(24)60-11-6-43)52-27(56)4-9-50-33(45)46/h8,13-17H,2-7,9-12,43-44H2,1H3,(H,52,56)(H,53,57)(H,54,58)(H,55,59)(H4,45,46,50)(H4,47,48,51)
InChIKeyNDKPNIIXEYDDMJ-UHFFFAOYSA-N
XLogP3.67
TPSA309.60 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.96
LogP ≤ 53.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 5-N,7-N-bis[2-(2-aminoethylsulfanyl)-3-[3-(diaminomethylideneamino)propanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide?
The IUPAC name of 5-N,7-N-bis[2-(2-aminoethylsulfanyl)-3-[3-(diaminomethylideneamino)propanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide (CID 91616241) is 5-N,7-N-bis[2-(2-aminoethylsulfanyl)-3-[3-(diaminomethylideneamino)propanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide.
What is the SMILES notation for 5-N,7-N-bis[2-(2-aminoethylsulfanyl)-3-[3-(diaminomethylideneamino)propanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide?
The canonical SMILES for 5-N,7-N-bis[2-(2-aminoethylsulfanyl)-3-[3-(diaminomethylideneamino)propanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide is CCC1=C(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCN=C(N)N)c2SCCN)C=C(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCN=C(N)N)c2SCCN)N=CC1.
What is the InChIKey of 5-N,7-N-bis[2-(2-aminoethylsulfanyl)-3-[3-(diaminomethylideneamino)propanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide?
The InChIKey is NDKPNIIXEYDDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F6N13O4S2/c1-2-18-3-8-49-26(32(59)55-25-16-20(36(40,41)42)14-23(30(25)61-12-7-44)53-28(57)5-10-51-34(47)48)17-21(18)31(58)54-24-15-19(35(37,38)39)13-22(29(24)60-11-6-43)52-27(56)4-9-50-33(45)46/h8,13-17H,2-7,9-12,43-44H2,1H3,(H,52,56)(H,53,57)(H,54,58)(H,55,59)(H4,45,46,50)(H4,47,48,51).
What are the key properties of 5-N,7-N-bis[2-(2-aminoethylsulfanyl)-3-[3-(diaminomethylideneamino)propanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide?
5-N,7-N-bis[2-(2-aminoethylsulfanyl)-3-[3-(diaminomethylideneamino)propanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide has a molecular weight of 901.96 g/mol, XLogP of 3.67, 19 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,7-N-bis[2-(2-aminoethylsulfanyl)-3-[3-(diaminomethylideneamino)propanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide is sourced from PubChem (CID 91616241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).