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

C44H66N12O4S2 — CID 11468651

IUPAC1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCN)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCN)c2)c1
InChIInChI=1S/C44H66N12O4S2/c1-43(2,3)29-23-31(53-35(57)14-7-9-18-51-41(47)48)37(61-20-16-45)33(25-29)55-39(59)27-12-11-13-28(22-27)40(60)56-34-26-30(44(4,5)6)24-32(38(34)62-21-17-46)54-36(58)15-8-10-19-52-42(49)50/h11-13,22-26H,7-10,14-21,45-46H2,1-6H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H4,47,48,51)(H4,49,50,52)
InChIKeyTUUMXNGJFUNJCR-UHFFFAOYSA-N
MW891.23 g/mol
LogP5.65
Rot. Bonds22

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

1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide (PubChem CID 11468651) has the molecular formula C44H66N12O4S2 and a molecular weight of 891.23 g/mol. Its IUPAC name is 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
PubChem CID11468651
Molecular FormulaC44H66N12O4S2
Molecular Weight891.23 g/mol
Exact Mass890.48
IUPAC Name1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCN)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCN)c2)c1
InChIInChI=1S/C44H66N12O4S2/c1-43(2,3)29-23-31(53-35(57)14-7-9-18-51-41(47)48)37(61-20-16-45)33(25-29)55-39(59)27-12-11-13-28(22-27)40(60)56-34-26-30(44(4,5)6)24-32(38(34)62-21-17-46)54-36(58)15-8-10-19-52-42(49)50/h11-13,22-26H,7-10,14-21,45-46H2,1-6H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H4,47,48,51)(H4,49,50,52)
InChIKeyTUUMXNGJFUNJCR-UHFFFAOYSA-N
XLogP5.65
TPSA297.24 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.23
LogP ≤ 55.65
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)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide (CID 11468651) is 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide is CC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCN)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCN)c2)c1.
What is the InChIKey of 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is TUUMXNGJFUNJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N12O4S2/c1-43(2,3)29-23-31(53-35(57)14-7-9-18-51-41(47)48)37(61-20-16-45)33(25-29)55-39(59)27-12-11-13-28(22-27)40(60)56-34-26-30(44(4,5)6)24-32(38(34)62-21-17-46)54-36(58)15-8-10-19-52-42(49)50/h11-13,22-26H,7-10,14-21,45-46H2,1-6H3,(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)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 891.23 g/mol, XLogP of 5.65, 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)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11468651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).