2-[3-[3-(4-aminobutyl)-6-butan-2-yl-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine

C31H52N12O6 — CID 18446205

About 2-[3-[3-(4-aminobutyl)-6-butan-2-yl-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine

2-[3-[3-(4-aminobutyl)-6-butan-2-yl-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine (PubChem CID 18446205) has the molecular formula C31H52N12O6 and a molecular weight of 688.84 g/mol. Its IUPAC name is 2-[3-[3-(4-aminobutyl)-6-butan-2-yl-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[3-(4-aminobutyl)-6-butan-2-yl-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine
• PubChem CID: 18446205
• Molecular Formula: C31H52N12O6
• Molecular Weight: 688.84 g/mol
• Exact Mass: 688.41
• IUPAC Name: 2-[3-[3-(4-aminobutyl)-6-butan-2-yl-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine
• SMILES: CCC(C)C1NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(Cc2cnc[nH]2)NC(=O)C2CCCN2C(=O)C(CCCCN)NC1=O
• InChI: InChI=1S/C31H52N12O6/c1-3-18(2)25-29(48)40-21(8-4-5-11-32)30(49)43-13-7-10-23(43)28(47)41-22(14-19-15-35-17-38-19)26(45)37-16-24(44)39-20(27(46)42-25)9-6-12-36-31(33)34/h15,17-18,20-23,25H,3-14,16,32H2,1-2H3,(H,35,38)(H,37,45)(H,39,44)(H,40,48)(H,41,47)(H,42,46)(H4,33,34,36)
• InChIKey: JNQNFASLYUIAOK-UHFFFAOYSA-N
• XLogP: -2.76
• TPSA: 284.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.84
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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 2-[3-[3-(4-aminobutyl)-6-butan-2-yl-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine?

The IUPAC name of 2-[3-[3-(4-aminobutyl)-6-butan-2-yl-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine (CID 18446205) is 2-[3-[3-(4-aminobutyl)-6-butan-2-yl-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[3-(4-aminobutyl)-6-butan-2-yl-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[3-(4-aminobutyl)-6-butan-2-yl-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine is CCC(C)C1NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(Cc2cnc[nH]2)NC(=O)C2CCCN2C(=O)C(CCCCN)NC1=O.

What is the InChIKey of 2-[3-[3-(4-aminobutyl)-6-butan-2-yl-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine?

The InChIKey is JNQNFASLYUIAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N12O6/c1-3-18(2)25-29(48)40-21(8-4-5-11-32)30(49)43-13-7-10-23(43)28(47)41-22(14-19-15-35-17-38-19)26(45)37-16-24(44)39-20(27(46)42-25)9-6-12-36-31(33)34/h15,17-18,20-23,25H,3-14,16,32H2,1-2H3,(H,35,38)(H,37,45)(H,39,44)(H,40,48)(H,41,47)(H,42,46)(H4,33,34,36).

What are the key properties of 2-[3-[3-(4-aminobutyl)-6-butan-2-yl-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine?

2-[3-[3-(4-aminobutyl)-6-butan-2-yl-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine has a molecular weight of 688.84 g/mol, XLogP of -2.76, 12 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(4-aminobutyl)-6-butan-2-yl-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine is sourced from PubChem (CID 18446205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).