N-[5-[3-[4-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide

C35H60N12O9 — CID 14580645

About N-[5-[3-[4-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide

N-[5-[3-[4-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide (PubChem CID 14580645) has the molecular formula C35H60N12O9 and a molecular weight of 792.94 g/mol. Its IUPAC name is N-[5-[3-[4-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
• PubChem CID: 14580645
• Molecular Formula: C35H60N12O9
• Molecular Weight: 792.94 g/mol
• Exact Mass: 792.46
• IUPAC Name: N-[5-[3-[4-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
• SMILES: CC(NC(=O)CNC(=O)C(N)CCCN=C(N)N)C(=O)NCCCCNCCC(=O)NCCCCCNC(=O)C(CC(N)=O)NC(=O)Cc1ccc(O)cc1O
• InChI: InChI=1S/C35H60N12O9/c1-22(46-31(53)21-45-33(55)25(36)8-7-16-44-35(38)39)32(54)42-15-6-5-12-40-17-11-29(51)41-13-3-2-4-14-43-34(56)26(20-28(37)50)47-30(52)18-23-9-10-24(48)19-27(23)49/h9-10,19,22,25-26,40,48-49H,2-8,11-18,20-21,36H2,1H3,(H2,37,50)(H,41,51)(H,42,54)(H,43,56)(H,45,55)(H,46,53)(H,47,52)(H4,38,39,44)
• InChIKey: DNTNLKHZOXOWHR-UHFFFAOYSA-N
• XLogP: -3.72
• TPSA: 360.60 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.94
LogP ≤ 5	-3.72
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide?

The IUPAC name of N-[5-[3-[4-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide (CID 14580645) is N-[5-[3-[4-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide.

What is the SMILES notation for N-[5-[3-[4-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide?

The canonical SMILES for N-[5-[3-[4-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide is CC(NC(=O)CNC(=O)C(N)CCCN=C(N)N)C(=O)NCCCCNCCC(=O)NCCCCCNC(=O)C(CC(N)=O)NC(=O)Cc1ccc(O)cc1O.

What is the InChIKey of N-[5-[3-[4-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide?

The InChIKey is DNTNLKHZOXOWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N12O9/c1-22(46-31(53)21-45-33(55)25(36)8-7-16-44-35(38)39)32(54)42-15-6-5-12-40-17-11-29(51)41-13-3-2-4-14-43-34(56)26(20-28(37)50)47-30(52)18-23-9-10-24(48)19-27(23)49/h9-10,19,22,25-26,40,48-49H,2-8,11-18,20-21,36H2,1H3,(H2,37,50)(H,41,51)(H,42,54)(H,43,56)(H,45,55)(H,46,53)(H,47,52)(H4,38,39,44).

What are the key properties of N-[5-[3-[4-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide?

N-[5-[3-[4-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide has a molecular weight of 792.94 g/mol, XLogP of -3.72, 29 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide is sourced from PubChem (CID 14580645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).