1-N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-N-[3-(2-aminoethylsulfanyl)-7,7-dimethyl-4-[4-(methylideneamino)butanoylamino]octa-2,4-dien-2-yl]benzene-1,3-dicarboxamide

C41H62N8O4S2 — CID 72555431

About 1-N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-N-[3-(2-aminoethylsulfanyl)-7,7-dimethyl-4-[4-(methylideneamino)butanoylamino]octa-2,4-dien-2-yl]benzene-1,3-dicarboxamide

1-N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-N-[3-(2-aminoethylsulfanyl)-7,7-dimethyl-4-[4-(methylideneamino)butanoylamino]octa-2,4-dien-2-yl]benzene-1,3-dicarboxamide (PubChem CID 72555431) has the molecular formula C41H62N8O4S2 and a molecular weight of 795.13 g/mol. Its IUPAC name is 1-N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-N-[3-(2-aminoethylsulfanyl)-7,7-dimethyl-4-[4-(methylideneamino)butanoylamino]octa-2,4-dien-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-N-[3-(2-aminoethylsulfanyl)-7,7-dimethyl-4-[4-(methylideneamino)butanoylamino]octa-2,4-dien-2-yl]benzene-1,3-dicarboxamide
• PubChem CID: 72555431
• Molecular Formula: C41H62N8O4S2
• Molecular Weight: 795.13 g/mol
• Exact Mass: 794.43
• IUPAC Name: 1-N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-N-[3-(2-aminoethylsulfanyl)-7,7-dimethyl-4-[4-(methylideneamino)butanoylamino]octa-2,4-dien-2-yl]benzene-1,3-dicarboxamide
• SMILES: C=NCCCC(=O)NC(=CCC(C)(C)C)C(SCCN)=C(C)NC(=O)c1cccc(C(=O)Nc2cc(C(C)(C)C)cc(NC(=O)CCCN)c2SCCN)c1
• InChI: InChI=1S/C41H62N8O4S2/c1-27(36(54-22-19-43)31(16-17-40(2,3)4)47-35(51)15-11-21-45-8)46-38(52)28-12-9-13-29(24-28)39(53)49-33-26-30(41(5,6)7)25-32(37(33)55-23-20-44)48-34(50)14-10-18-42/h9,12-13,16,24-26H,8,10-11,14-15,17-23,42-44H2,1-7H3,(H,46,52)(H,47,51)(H,48,50)(H,49,53)
• InChIKey: CIOQDWYQLCOKPS-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 206.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.13
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-N-[3-(2-aminoethylsulfanyl)-7,7-dimethyl-4-[4-(methylideneamino)butanoylamino]octa-2,4-dien-2-yl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-N-[3-(2-aminoethylsulfanyl)-7,7-dimethyl-4-[4-(methylideneamino)butanoylamino]octa-2,4-dien-2-yl]benzene-1,3-dicarboxamide (CID 72555431) is 1-N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-N-[3-(2-aminoethylsulfanyl)-7,7-dimethyl-4-[4-(methylideneamino)butanoylamino]octa-2,4-dien-2-yl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-N-[3-(2-aminoethylsulfanyl)-7,7-dimethyl-4-[4-(methylideneamino)butanoylamino]octa-2,4-dien-2-yl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-N-[3-(2-aminoethylsulfanyl)-7,7-dimethyl-4-[4-(methylideneamino)butanoylamino]octa-2,4-dien-2-yl]benzene-1,3-dicarboxamide is C=NCCCC(=O)NC(=CCC(C)(C)C)C(SCCN)=C(C)NC(=O)c1cccc(C(=O)Nc2cc(C(C)(C)C)cc(NC(=O)CCCN)c2SCCN)c1.

What is the InChIKey of 1-N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-N-[3-(2-aminoethylsulfanyl)-7,7-dimethyl-4-[4-(methylideneamino)butanoylamino]octa-2,4-dien-2-yl]benzene-1,3-dicarboxamide?

The InChIKey is CIOQDWYQLCOKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N8O4S2/c1-27(36(54-22-19-43)31(16-17-40(2,3)4)47-35(51)15-11-21-45-8)46-38(52)28-12-9-13-29(24-28)39(53)49-33-26-30(41(5,6)7)25-32(37(33)55-23-20-44)48-34(50)14-10-18-42/h9,12-13,16,24-26H,8,10-11,14-15,17-23,42-44H2,1-7H3,(H,46,52)(H,47,51)(H,48,50)(H,49,53).

What are the key properties of 1-N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-N-[3-(2-aminoethylsulfanyl)-7,7-dimethyl-4-[4-(methylideneamino)butanoylamino]octa-2,4-dien-2-yl]benzene-1,3-dicarboxamide?

1-N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-N-[3-(2-aminoethylsulfanyl)-7,7-dimethyl-4-[4-(methylideneamino)butanoylamino]octa-2,4-dien-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 795.13 g/mol, XLogP of 6.53, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-N-[3-(2-aminoethylsulfanyl)-7,7-dimethyl-4-[4-(methylideneamino)butanoylamino]octa-2,4-dien-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 72555431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).