1-N,3-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

C44H58F6N14O6S2 — CID 89079227

IUPAC1-N,3-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESCNCC(=O)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)c2SCCNC(=O)CNC)c1
InChIInChI=1S/C44H58F6N14O6S2/c1-55-23-35(67)57-14-16-71-37-29(61-33(65)10-3-5-12-59-41(51)52)19-27(43(45,46)47)21-31(37)63-39(69)25-8-7-9-26(18-25)40(70)64-32-22-28(44(48,49)50)20-30(38(32)72-17-15-58-36(68)24-56-2)62-34(66)11-4-6-13-60-42(53)54/h7-9,18-22,55-56H,3-6,10-17,23-24H2,1-2H3,(H,57,67)(H,58,68)(H,61,65)(H,62,66)(H,63,69)(H,64,70)(H4,51,52,59)(H4,53,54,60)
InChIKeyCAJVVNQNGLDZDL-UHFFFAOYSA-N
MW1057.16 g/mol
LogP3.85
Rot. Bonds28

About 1-N,3-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (PubChem CID 89079227) has the molecular formula C44H58F6N14O6S2 and a molecular weight of 1057.16 g/mol. Its IUPAC name is 1-N,3-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
PubChem CID89079227
Molecular FormulaC44H58F6N14O6S2
Molecular Weight1057.16 g/mol
Exact Mass1056.40
IUPAC Name1-N,3-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESCNCC(=O)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)c2SCCNC(=O)CNC)c1
InChIInChI=1S/C44H58F6N14O6S2/c1-55-23-35(67)57-14-16-71-37-29(61-33(65)10-3-5-12-59-41(51)52)19-27(43(45,46)47)21-31(37)63-39(69)25-8-7-9-26(18-25)40(70)64-32-22-28(44(48,49)50)20-30(38(32)72-17-15-58-36(68)24-56-2)62-34(66)11-4-6-13-60-42(53)54/h7-9,18-22,55-56H,3-6,10-17,23-24H2,1-2H3,(H,57,67)(H,58,68)(H,61,65)(H,62,66)(H,63,69)(H,64,70)(H4,51,52,59)(H4,53,54,60)
InChIKeyCAJVVNQNGLDZDL-UHFFFAOYSA-N
XLogP3.85
TPSA327.46 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.16
LogP ≤ 53.85
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (CID 89079227) is 1-N,3-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is CNCC(=O)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)c2SCCNC(=O)CNC)c1.
What is the InChIKey of 1-N,3-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The InChIKey is CAJVVNQNGLDZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58F6N14O6S2/c1-55-23-35(67)57-14-16-71-37-29(61-33(65)10-3-5-12-59-41(51)52)19-27(43(45,46)47)21-31(37)63-39(69)25-8-7-9-26(18-25)40(70)64-32-22-28(44(48,49)50)20-30(38(32)72-17-15-58-36(68)24-56-2)62-34(66)11-4-6-13-60-42(53)54/h7-9,18-22,55-56H,3-6,10-17,23-24H2,1-2H3,(H,57,67)(H,58,68)(H,61,65)(H,62,66)(H,63,69)(H,64,70)(H4,51,52,59)(H4,53,54,60).
What are the key properties of 1-N,3-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide has a molecular weight of 1057.16 g/mol, XLogP of 3.85, 28 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 89079227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).