1-N-[2-[2-(1-aminoethylideneamino)ethylsulfanyl]-3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butylphenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide

C48H72N14O4S2 — CID 88576402

IUPAC1-N-[2-[2-(1-aminoethylideneamino)ethylsulfanyl]-3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butylphenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
SMILESC/C(N)=N\CCCCC(=O)Nc1cc(C(C)(C)C)cc(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCN=C(N)N)c2)c1SCC/N=C(\C)N
InChIInChI=1S/C48H72N14O4S2/c1-29(49)55-18-11-9-16-39(63)59-35-25-33(47(3,4)5)27-37(41(35)67-22-20-56-30(2)50)61-43(65)31-14-13-15-32(24-31)44(66)62-38-28-34(48(6,7)8)26-36(42(38)68-23-21-58-46(53)54)60-40(64)17-10-12-19-57-45(51)52/h13-15,24-28H,9-12,16-23H2,1-8H3,(H2,49,55)(H2,50,56)(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,51,52,57)(H4,53,54,58)
InChIKeyPEQAVVGNJVIKKK-UHFFFAOYSA-N
MW973.33 g/mol
LogP6.49
Rot. Bonds24

About 1-N-[2-[2-(1-aminoethylideneamino)ethylsulfanyl]-3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butylphenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide

1-N-[2-[2-(1-aminoethylideneamino)ethylsulfanyl]-3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butylphenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide (PubChem CID 88576402) has the molecular formula C48H72N14O4S2 and a molecular weight of 973.33 g/mol. Its IUPAC name is 1-N-[2-[2-(1-aminoethylideneamino)ethylsulfanyl]-3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butylphenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-[2-(1-aminoethylideneamino)ethylsulfanyl]-3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butylphenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
PubChem CID88576402
Molecular FormulaC48H72N14O4S2
Molecular Weight973.33 g/mol
Exact Mass972.53
IUPAC Name1-N-[2-[2-(1-aminoethylideneamino)ethylsulfanyl]-3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butylphenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
SMILESC/C(N)=N\CCCCC(=O)Nc1cc(C(C)(C)C)cc(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCN=C(N)N)c2)c1SCC/N=C(\C)N
InChIInChI=1S/C48H72N14O4S2/c1-29(49)55-18-11-9-16-39(63)59-35-25-33(47(3,4)5)27-37(41(35)67-22-20-56-30(2)50)61-43(65)31-14-13-15-32(24-31)44(66)62-38-28-34(48(6,7)8)26-36(42(38)68-23-21-58-46(53)54)60-40(64)17-10-12-19-57-45(51)52/h13-15,24-28H,9-12,16-23H2,1-8H3,(H2,49,55)(H2,50,56)(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,51,52,57)(H4,53,54,58)
InChIKeyPEQAVVGNJVIKKK-UHFFFAOYSA-N
XLogP6.49
TPSA321.96 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.33
LogP ≤ 56.49
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-[2-[2-(1-aminoethylideneamino)ethylsulfanyl]-3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butylphenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[2-[2-(1-aminoethylideneamino)ethylsulfanyl]-3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butylphenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide (CID 88576402) is 1-N-[2-[2-(1-aminoethylideneamino)ethylsulfanyl]-3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butylphenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[2-[2-(1-aminoethylideneamino)ethylsulfanyl]-3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butylphenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[2-[2-(1-aminoethylideneamino)ethylsulfanyl]-3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butylphenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide is C/C(N)=N\CCCCC(=O)Nc1cc(C(C)(C)C)cc(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCN=C(N)N)c2)c1SCC/N=C(\C)N.
What is the InChIKey of 1-N-[2-[2-(1-aminoethylideneamino)ethylsulfanyl]-3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butylphenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is PEQAVVGNJVIKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H72N14O4S2/c1-29(49)55-18-11-9-16-39(63)59-35-25-33(47(3,4)5)27-37(41(35)67-22-20-56-30(2)50)61-43(65)31-14-13-15-32(24-31)44(66)62-38-28-34(48(6,7)8)26-36(42(38)68-23-21-58-46(53)54)60-40(64)17-10-12-19-57-45(51)52/h13-15,24-28H,9-12,16-23H2,1-8H3,(H2,49,55)(H2,50,56)(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,51,52,57)(H4,53,54,58).
What are the key properties of 1-N-[2-[2-(1-aminoethylideneamino)ethylsulfanyl]-3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butylphenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
1-N-[2-[2-(1-aminoethylideneamino)ethylsulfanyl]-3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butylphenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 973.33 g/mol, XLogP of 6.49, 24 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[2-(1-aminoethylideneamino)ethylsulfanyl]-3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butylphenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 88576402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).