(2R)-2-amino-4-(diaminomethylideneamino)-N-[8-[4-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]acetyl]amino]butylamino]octyl]butanamide

C27H48N8O5 — CID 71716135

About (2R)-2-amino-4-(diaminomethylideneamino)-N-[8-[4-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]acetyl]amino]butylamino]octyl]butanamide

(2R)-2-amino-4-(diaminomethylideneamino)-N-[8-[4-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]acetyl]amino]butylamino]octyl]butanamide (PubChem CID 71716135) has the molecular formula C27H48N8O5 and a molecular weight of 564.73 g/mol. Its IUPAC name is (2R)-2-amino-4-(diaminomethylideneamino)-N-[8-[4-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]acetyl]amino]butylamino]octyl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-4-(diaminomethylideneamino)-N-[8-[4-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]acetyl]amino]butylamino]octyl]butanamide
• PubChem CID: 71716135
• Molecular Formula: C27H48N8O5
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.37
• IUPAC Name: (2R)-2-amino-4-(diaminomethylideneamino)-N-[8-[4-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]acetyl]amino]butylamino]octyl]butanamide
• SMILES: NC(N)=NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)CNC(=O)Cc1ccc(O)cc1O
• InChI: InChI=1S/C27H48N8O5/c28-22(11-16-34-27(29)30)26(40)33-15-6-4-2-1-3-5-12-31-13-7-8-14-32-25(39)19-35-24(38)17-20-9-10-21(36)18-23(20)37/h9-10,18,22,31,36-37H,1-8,11-17,19,28H2,(H,32,39)(H,33,40)(H,35,38)(H4,29,30,34)/t22-/m1/s1
• InChIKey: MSZPDQXDEPKPTE-JOCHJYFZSA-N
• XLogP: -0.31
• TPSA: 230.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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 (2R)-2-amino-4-(diaminomethylideneamino)-N-[8-[4-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]acetyl]amino]butylamino]octyl]butanamide?

The IUPAC name of (2R)-2-amino-4-(diaminomethylideneamino)-N-[8-[4-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]acetyl]amino]butylamino]octyl]butanamide (CID 71716135) is (2R)-2-amino-4-(diaminomethylideneamino)-N-[8-[4-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]acetyl]amino]butylamino]octyl]butanamide.

What is the SMILES notation for (2R)-2-amino-4-(diaminomethylideneamino)-N-[8-[4-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]acetyl]amino]butylamino]octyl]butanamide?

The canonical SMILES for (2R)-2-amino-4-(diaminomethylideneamino)-N-[8-[4-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]acetyl]amino]butylamino]octyl]butanamide is NC(N)=NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)CNC(=O)Cc1ccc(O)cc1O.

What is the InChIKey of (2R)-2-amino-4-(diaminomethylideneamino)-N-[8-[4-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]acetyl]amino]butylamino]octyl]butanamide?

The InChIKey is MSZPDQXDEPKPTE-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H48N8O5/c28-22(11-16-34-27(29)30)26(40)33-15-6-4-2-1-3-5-12-31-13-7-8-14-32-25(39)19-35-24(38)17-20-9-10-21(36)18-23(20)37/h9-10,18,22,31,36-37H,1-8,11-17,19,28H2,(H,32,39)(H,33,40)(H,35,38)(H4,29,30,34)/t22-/m1/s1.

What are the key properties of (2R)-2-amino-4-(diaminomethylideneamino)-N-[8-[4-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]acetyl]amino]butylamino]octyl]butanamide?

(2R)-2-amino-4-(diaminomethylideneamino)-N-[8-[4-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]acetyl]amino]butylamino]octyl]butanamide has a molecular weight of 564.73 g/mol, XLogP of -0.31, 22 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-4-(diaminomethylideneamino)-N-[8-[4-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]acetyl]amino]butylamino]octyl]butanamide is sourced from PubChem (CID 71716135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).