3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-ylsulfonylamino)propanoic acid

C35H61N9O4S — CID 173168972

About 3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-ylsulfonylamino)propanoic acid

3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-ylsulfonylamino)propanoic acid (PubChem CID 173168972) has the molecular formula C35H61N9O4S and a molecular weight of 704.00 g/mol. Its IUPAC name is 3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-ylsulfonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-ylsulfonylamino)propanoic acid
• PubChem CID: 173168972
• Molecular Formula: C35H61N9O4S
• Molecular Weight: 704.00 g/mol
• Exact Mass: 703.46
• IUPAC Name: 3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-ylsulfonylamino)propanoic acid
• SMILES: O=C(O)CCNS(=O)(=O)C1CCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1)C1CCCCC61)C1CCCCC51)C1CCCCC41
• InChI: InChI=1S/C35H61N9O4S/c45-27(46)15-16-36-49(47,48)18-13-14-25-26(17-18)35-43-33-24-12-6-5-11-23(24)31(41-33)39-29-20-8-2-1-7-19(20)28(37-29)38-30-21-9-3-4-10-22(21)32(40-30)42-34(25)44-35/h18-26,28-44H,1-17H2,(H,45,46)
• InChIKey: FALJYLIAMZOEAJ-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 179.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.00
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-ylsulfonylamino)propanoic acid?

The IUPAC name of 3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-ylsulfonylamino)propanoic acid (CID 173168972) is 3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-ylsulfonylamino)propanoic acid.

What is the SMILES notation for 3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-ylsulfonylamino)propanoic acid?

The canonical SMILES for 3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-ylsulfonylamino)propanoic acid is O=C(O)CCNS(=O)(=O)C1CCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1)C1CCCCC61)C1CCCCC51)C1CCCCC41.

What is the InChIKey of 3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-ylsulfonylamino)propanoic acid?

The InChIKey is FALJYLIAMZOEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61N9O4S/c45-27(46)15-16-36-49(47,48)18-13-14-25-26(17-18)35-43-33-24-12-6-5-11-23(24)31(41-33)39-29-20-8-2-1-7-19(20)28(37-29)38-30-21-9-3-4-10-22(21)32(40-30)42-34(25)44-35/h18-26,28-44H,1-17H2,(H,45,46).

What are the key properties of 3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-ylsulfonylamino)propanoic acid?

3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-ylsulfonylamino)propanoic acid has a molecular weight of 704.00 g/mol, XLogP of 0.98, 5 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 173168972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).