3-N-[2-[2-(1-aminobutylideneamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-1-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[8-(diaminomethylideneamino)-4-oxooctyl]phenyl]benzene-1,3-dicarboxamide

C52H80N14O4S2 — CID 123920012

IUPAC3-N-[2-[2-(1-aminobutylideneamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-1-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[8-(diaminomethylideneamino)-4-oxooctyl]phenyl]benzene-1,3-dicarboxamide
SMILESCCC/C(N)=N\CCSc1c(NC(=O)CCCCN=C(N)N)cc(C(C)(C)C)cc1NC(=O)c1cccc(C(=O)Nc2cc(C(C)(C)C)cc(CCCC(=O)CCCCN=C(N)N)c2SCCN=C(N)N)c1
InChIInChI=1S/C52H80N14O4S2/c1-8-15-42(53)60-24-26-72-45-40(64-43(68)21-10-12-23-62-49(56)57)31-37(52(5,6)7)32-41(45)66-47(70)35-18-13-17-34(28-35)46(69)65-39-30-36(51(2,3)4)29-33(44(39)71-27-25-63-50(58)59)16-14-20-38(67)19-9-11-22-61-48(54)55/h13,17-18,28-32H,8-12,14-16,19-27H2,1-7H3,(H2,53,60)(H,64,68)(H,65,69)(H,66,70)(H4,54,55,61)(H4,56,57,62)(H4,58,59,63)
InChIKeyHTDBKBFOZPLZPQ-UHFFFAOYSA-N
MW1029.44 g/mol
LogP7.12
Rot. Bonds29

About 3-N-[2-[2-(1-aminobutylideneamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-1-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[8-(diaminomethylideneamino)-4-oxooctyl]phenyl]benzene-1,3-dicarboxamide

3-N-[2-[2-(1-aminobutylideneamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-1-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[8-(diaminomethylideneamino)-4-oxooctyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 123920012) has the molecular formula C52H80N14O4S2 and a molecular weight of 1029.44 g/mol. Its IUPAC name is 3-N-[2-[2-(1-aminobutylideneamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-1-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[8-(diaminomethylideneamino)-4-oxooctyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[2-[2-(1-aminobutylideneamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-1-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[8-(diaminomethylideneamino)-4-oxooctyl]phenyl]benzene-1,3-dicarboxamide
PubChem CID123920012
Molecular FormulaC52H80N14O4S2
Molecular Weight1029.44 g/mol
Exact Mass1028.59
IUPAC Name3-N-[2-[2-(1-aminobutylideneamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-1-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[8-(diaminomethylideneamino)-4-oxooctyl]phenyl]benzene-1,3-dicarboxamide
SMILESCCC/C(N)=N\CCSc1c(NC(=O)CCCCN=C(N)N)cc(C(C)(C)C)cc1NC(=O)c1cccc(C(=O)Nc2cc(C(C)(C)C)cc(CCCC(=O)CCCCN=C(N)N)c2SCCN=C(N)N)c1
InChIInChI=1S/C52H80N14O4S2/c1-8-15-42(53)60-24-26-72-45-40(64-43(68)21-10-12-23-62-49(56)57)31-37(52(5,6)7)32-41(45)66-47(70)35-18-13-17-34(28-35)46(69)65-39-30-36(51(2,3)4)29-33(44(39)71-27-25-63-50(58)59)16-14-20-38(67)19-9-11-22-61-48(54)55/h13,17-18,28-32H,8-12,14-16,19-27H2,1-7H3,(H2,53,60)(H,64,68)(H,65,69)(H,66,70)(H4,54,55,61)(H4,56,57,62)(H4,58,59,63)
InChIKeyHTDBKBFOZPLZPQ-UHFFFAOYSA-N
XLogP7.12
TPSA335.95 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.44
LogP ≤ 57.12
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 3-N-[2-[2-(1-aminobutylideneamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-1-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[8-(diaminomethylideneamino)-4-oxooctyl]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[2-[2-(1-aminobutylideneamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-1-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[8-(diaminomethylideneamino)-4-oxooctyl]phenyl]benzene-1,3-dicarboxamide (CID 123920012) is 3-N-[2-[2-(1-aminobutylideneamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-1-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[8-(diaminomethylideneamino)-4-oxooctyl]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[2-[2-(1-aminobutylideneamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-1-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[8-(diaminomethylideneamino)-4-oxooctyl]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[2-[2-(1-aminobutylideneamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-1-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[8-(diaminomethylideneamino)-4-oxooctyl]phenyl]benzene-1,3-dicarboxamide is CCC/C(N)=N\CCSc1c(NC(=O)CCCCN=C(N)N)cc(C(C)(C)C)cc1NC(=O)c1cccc(C(=O)Nc2cc(C(C)(C)C)cc(CCCC(=O)CCCCN=C(N)N)c2SCCN=C(N)N)c1.
What is the InChIKey of 3-N-[2-[2-(1-aminobutylideneamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-1-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[8-(diaminomethylideneamino)-4-oxooctyl]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is HTDBKBFOZPLZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H80N14O4S2/c1-8-15-42(53)60-24-26-72-45-40(64-43(68)21-10-12-23-62-49(56)57)31-37(52(5,6)7)32-41(45)66-47(70)35-18-13-17-34(28-35)46(69)65-39-30-36(51(2,3)4)29-33(44(39)71-27-25-63-50(58)59)16-14-20-38(67)19-9-11-22-61-48(54)55/h13,17-18,28-32H,8-12,14-16,19-27H2,1-7H3,(H2,53,60)(H,64,68)(H,65,69)(H,66,70)(H4,54,55,61)(H4,56,57,62)(H4,58,59,63).
What are the key properties of 3-N-[2-[2-(1-aminobutylideneamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-1-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[8-(diaminomethylideneamino)-4-oxooctyl]phenyl]benzene-1,3-dicarboxamide?
3-N-[2-[2-(1-aminobutylideneamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-1-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[8-(diaminomethylideneamino)-4-oxooctyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 1029.44 g/mol, XLogP of 7.12, 29 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[2-(1-aminobutylideneamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-1-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[8-(diaminomethylideneamino)-4-oxooctyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 123920012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).