1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

C38H48F6N12O4S2 — CID 24856961

IUPAC1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESNCCSc1c(NC(=O)CCCCN=C(N)N)cc(C(F)(F)F)cc1NC(=O)c1cccc(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c2SCCN)c1
InChIInChI=1S/C38H48F6N12O4S2/c39-37(40,41)23-17-25(53-29(57)8-1-3-12-51-35(47)48)31(61-14-10-45)27(19-23)55-33(59)21-6-5-7-22(16-21)34(60)56-28-20-24(38(42,43)44)18-26(32(28)62-15-11-46)54-30(58)9-2-4-13-52-36(49)50/h5-7,16-20H,1-4,8-15,45-46H2,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H4,47,48,51)(H4,49,50,52)
InChIKeyGKNMJWPSFFIBSZ-UHFFFAOYSA-N
MW915.00 g/mol
LogP5.09
Rot. Bonds22

About 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (PubChem CID 24856961) has the molecular formula C38H48F6N12O4S2 and a molecular weight of 915.00 g/mol. Its IUPAC name is 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
PubChem CID24856961
Molecular FormulaC38H48F6N12O4S2
Molecular Weight915.00 g/mol
Exact Mass914.33
IUPAC Name1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESNCCSc1c(NC(=O)CCCCN=C(N)N)cc(C(F)(F)F)cc1NC(=O)c1cccc(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c2SCCN)c1
InChIInChI=1S/C38H48F6N12O4S2/c39-37(40,41)23-17-25(53-29(57)8-1-3-12-51-35(47)48)31(61-14-10-45)27(19-23)55-33(59)21-6-5-7-22(16-21)34(60)56-28-20-24(38(42,43)44)18-26(32(28)62-15-11-46)54-30(58)9-2-4-13-52-36(49)50/h5-7,16-20H,1-4,8-15,45-46H2,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H4,47,48,51)(H4,49,50,52)
InChIKeyGKNMJWPSFFIBSZ-UHFFFAOYSA-N
XLogP5.09
TPSA297.24 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.00
LogP ≤ 55.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (CID 24856961) is 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is NCCSc1c(NC(=O)CCCCN=C(N)N)cc(C(F)(F)F)cc1NC(=O)c1cccc(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c2SCCN)c1.
What is the InChIKey of 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The InChIKey is GKNMJWPSFFIBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48F6N12O4S2/c39-37(40,41)23-17-25(53-29(57)8-1-3-12-51-35(47)48)31(61-14-10-45)27(19-23)55-33(59)21-6-5-7-22(16-21)34(60)56-28-20-24(38(42,43)44)18-26(32(28)62-15-11-46)54-30(58)9-2-4-13-52-36(49)50/h5-7,16-20H,1-4,8-15,45-46H2,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H4,47,48,51)(H4,49,50,52).
What are the key properties of 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide has a molecular weight of 915.00 g/mol, XLogP of 5.09, 22 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 24856961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).