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

C47H71N15O4S2 — CID 88576446

IUPAC1-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-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)c1SCCN=C(N)N
InChIInChI=1S/C47H71N15O4S2/c1-28(48)55-17-10-8-15-37(63)59-33-24-31(46(2,3)4)26-35(39(33)67-21-19-57-44(51)52)61-41(65)29-13-12-14-30(23-29)42(66)62-36-27-32(47(5,6)7)25-34(40(36)68-22-20-58-45(53)54)60-38(64)16-9-11-18-56-43(49)50/h12-14,23-27H,8-11,15-22H2,1-7H3,(H2,48,55)(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,49,50,56)(H4,51,52,57)(H4,53,54,58)
InChIKeyBZZXJFHUNGATEB-UHFFFAOYSA-N
MW974.32 g/mol
LogP5.39
Rot. Bonds24

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

1-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide (PubChem CID 88576446) has the molecular formula C47H71N15O4S2 and a molecular weight of 974.32 g/mol. Its IUPAC name is 1-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
PubChem CID88576446
Molecular FormulaC47H71N15O4S2
Molecular Weight974.32 g/mol
Exact Mass973.53
IUPAC Name1-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-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)c1SCCN=C(N)N
InChIInChI=1S/C47H71N15O4S2/c1-28(48)55-17-10-8-15-37(63)59-33-24-31(46(2,3)4)26-35(39(33)67-21-19-57-44(51)52)61-41(65)29-13-12-14-30(23-29)42(66)62-36-27-32(47(5,6)7)25-34(40(36)68-22-20-58-45(53)54)60-38(64)16-9-11-18-56-43(49)50/h12-14,23-27H,8-11,15-22H2,1-7H3,(H2,48,55)(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,49,50,56)(H4,51,52,57)(H4,53,54,58)
InChIKeyBZZXJFHUNGATEB-UHFFFAOYSA-N
XLogP5.39
TPSA347.98 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.32
LogP ≤ 55.39
H-Bond Donors ≤ 511
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-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide (CID 88576446) is 1-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-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-[3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-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)c1SCCN=C(N)N.
What is the InChIKey of 1-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is BZZXJFHUNGATEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H71N15O4S2/c1-28(48)55-17-10-8-15-37(63)59-33-24-31(46(2,3)4)26-35(39(33)67-21-19-57-44(51)52)61-41(65)29-13-12-14-30(23-29)42(66)62-36-27-32(47(5,6)7)25-34(40(36)68-22-20-58-45(53)54)60-38(64)16-9-11-18-56-43(49)50/h12-14,23-27H,8-11,15-22H2,1-7H3,(H2,48,55)(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,49,50,56)(H4,51,52,57)(H4,53,54,58).
What are the key properties of 1-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
1-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 974.32 g/mol, XLogP of 5.39, 24 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 88576446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).