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

C52H82N16O4S2 — CID 11845317

IUPAC1-N,3-N-bis[5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]-2-[5-(diaminomethylideneamino)pentylsulfanyl]phenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCCCCN=C(N)N)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCCCCN=C(N)N)c2)c1
InChIInChI=1S/C52H82N16O4S2/c1-51(2,3)35-29-37(65-41(69)20-9-13-24-63-49(57)58)43(73-26-15-7-11-22-61-47(53)54)39(31-35)67-45(71)33-18-17-19-34(28-33)46(72)68-40-32-36(52(4,5)6)30-38(66-42(70)21-10-14-25-64-50(59)60)44(40)74-27-16-8-12-23-62-48(55)56/h17-19,28-32H,7-16,20-27H2,1-6H3,(H,65,69)(H,66,70)(H,67,71)(H,68,72)(H4,53,54,61)(H4,55,56,62)(H4,57,58,63)(H4,59,60,64)
InChIKeyPRXYHNKCWWAGEJ-UHFFFAOYSA-N
MW1059.47 g/mol
LogP6.62
Rot. Bonds30

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

1-N,3-N-bis[5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]-2-[5-(diaminomethylideneamino)pentylsulfanyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 11845317) has the molecular formula C52H82N16O4S2 and a molecular weight of 1059.47 g/mol. Its IUPAC name is 1-N,3-N-bis[5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]-2-[5-(diaminomethylideneamino)pentylsulfanyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]-2-[5-(diaminomethylideneamino)pentylsulfanyl]phenyl]benzene-1,3-dicarboxamide
PubChem CID11845317
Molecular FormulaC52H82N16O4S2
Molecular Weight1059.47 g/mol
Exact Mass1058.61
IUPAC Name1-N,3-N-bis[5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]-2-[5-(diaminomethylideneamino)pentylsulfanyl]phenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCCCCN=C(N)N)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCCCCN=C(N)N)c2)c1
InChIInChI=1S/C52H82N16O4S2/c1-51(2,3)35-29-37(65-41(69)20-9-13-24-63-49(57)58)43(73-26-15-7-11-22-61-47(53)54)39(31-35)67-45(71)33-18-17-19-34(28-33)46(72)68-40-32-36(52(4,5)6)30-38(66-42(70)21-10-14-25-64-50(59)60)44(40)74-27-16-8-12-23-62-48(55)56/h17-19,28-32H,7-16,20-27H2,1-6H3,(H,65,69)(H,66,70)(H,67,71)(H,68,72)(H4,53,54,61)(H4,55,56,62)(H4,57,58,63)(H4,59,60,64)
InChIKeyPRXYHNKCWWAGEJ-UHFFFAOYSA-N
XLogP6.62
TPSA374.00 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.47
LogP ≤ 56.62
H-Bond Donors ≤ 512
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[5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]-2-[5-(diaminomethylideneamino)pentylsulfanyl]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]-2-[5-(diaminomethylideneamino)pentylsulfanyl]phenyl]benzene-1,3-dicarboxamide (CID 11845317) is 1-N,3-N-bis[5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]-2-[5-(diaminomethylideneamino)pentylsulfanyl]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]-2-[5-(diaminomethylideneamino)pentylsulfanyl]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]-2-[5-(diaminomethylideneamino)pentylsulfanyl]phenyl]benzene-1,3-dicarboxamide is CC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCCCCN=C(N)N)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCCCCN=C(N)N)c2)c1.
What is the InChIKey of 1-N,3-N-bis[5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]-2-[5-(diaminomethylideneamino)pentylsulfanyl]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is PRXYHNKCWWAGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H82N16O4S2/c1-51(2,3)35-29-37(65-41(69)20-9-13-24-63-49(57)58)43(73-26-15-7-11-22-61-47(53)54)39(31-35)67-45(71)33-18-17-19-34(28-33)46(72)68-40-32-36(52(4,5)6)30-38(66-42(70)21-10-14-25-64-50(59)60)44(40)74-27-16-8-12-23-62-48(55)56/h17-19,28-32H,7-16,20-27H2,1-6H3,(H,65,69)(H,66,70)(H,67,71)(H,68,72)(H4,53,54,61)(H4,55,56,62)(H4,57,58,63)(H4,59,60,64).
What are the key properties of 1-N,3-N-bis[5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]-2-[5-(diaminomethylideneamino)pentylsulfanyl]phenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]-2-[5-(diaminomethylideneamino)pentylsulfanyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 1059.47 g/mol, XLogP of 6.62, 30 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]-2-[5-(diaminomethylideneamino)pentylsulfanyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11845317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).