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

C42H54F6N14O6S2 — CID 89079225

IUPAC1-N,3-N-bis[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESNCC(=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)CN)c1
InChIInChI=1S/C42H54F6N14O6S2/c43-41(44,45)25-17-27(59-31(63)8-1-3-10-57-39(51)52)35(69-14-12-55-33(65)21-49)29(19-25)61-37(67)23-6-5-7-24(16-23)38(68)62-30-20-26(42(46,47)48)18-28(36(30)70-15-13-56-34(66)22-50)60-32(64)9-2-4-11-58-40(53)54/h5-7,16-20H,1-4,8-15,21-22,49-50H2,(H,55,65)(H,56,66)(H,59,63)(H,60,64)(H,61,67)(H,62,68)(H4,51,52,57)(H4,53,54,58)
InChIKeyOOQWKMYZCGNMDR-UHFFFAOYSA-N
MW1029.11 g/mol
LogP3.33
Rot. Bonds26

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

1-N,3-N-bis[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (PubChem CID 89079225) has the molecular formula C42H54F6N14O6S2 and a molecular weight of 1029.11 g/mol. Its IUPAC name is 1-N,3-N-bis[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
PubChem CID89079225
Molecular FormulaC42H54F6N14O6S2
Molecular Weight1029.11 g/mol
Exact Mass1028.37
IUPAC Name1-N,3-N-bis[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESNCC(=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)CN)c1
InChIInChI=1S/C42H54F6N14O6S2/c43-41(44,45)25-17-27(59-31(63)8-1-3-10-57-39(51)52)35(69-14-12-55-33(65)21-49)29(19-25)61-37(67)23-6-5-7-24(16-23)38(68)62-30-20-26(42(46,47)48)18-28(36(30)70-15-13-56-34(66)22-50)60-32(64)9-2-4-11-58-40(53)54/h5-7,16-20H,1-4,8-15,21-22,49-50H2,(H,55,65)(H,56,66)(H,59,63)(H,60,64)(H,61,67)(H,62,68)(H4,51,52,57)(H4,53,54,58)
InChIKeyOOQWKMYZCGNMDR-UHFFFAOYSA-N
XLogP3.33
TPSA355.44 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.11
LogP ≤ 53.33
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[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (CID 89079225) is 1-N,3-N-bis[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is NCC(=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)CN)c1.
What is the InChIKey of 1-N,3-N-bis[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The InChIKey is OOQWKMYZCGNMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54F6N14O6S2/c43-41(44,45)25-17-27(59-31(63)8-1-3-10-57-39(51)52)35(69-14-12-55-33(65)21-49)29(19-25)61-37(67)23-6-5-7-24(16-23)38(68)62-30-20-26(42(46,47)48)18-28(36(30)70-15-13-56-34(66)22-50)60-32(64)9-2-4-11-58-40(53)54/h5-7,16-20H,1-4,8-15,21-22,49-50H2,(H,55,65)(H,56,66)(H,59,63)(H,60,64)(H,61,67)(H,62,68)(H4,51,52,57)(H4,53,54,58).
What are the key properties of 1-N,3-N-bis[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide has a molecular weight of 1029.11 g/mol, XLogP of 3.33, 26 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[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 89079225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).