2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-[[2-(4-aminobutylamino)acetyl]-(2-methylpropyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-cyclohexylamino]acetyl]-(2-phenylethyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

C77H116N14O13S2 — CID 66562094

About 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-[[2-(4-aminobutylamino)acetyl]-(2-methylpropyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-cyclohexylamino]acetyl]-(2-phenylethyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-[[2-(4-aminobutylamino)acetyl]-(2-methylpropyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-cyclohexylamino]acetyl]-(2-phenylethyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 66562094) has the molecular formula C77H116N14O13S2 and a molecular weight of 1509.99 g/mol. Its IUPAC name is 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-[[2-(4-aminobutylamino)acetyl]-(2-methylpropyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-cyclohexylamino]acetyl]-(2-phenylethyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-[[2-(4-aminobutylamino)acetyl]-(2-methylpropyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-cyclohexylamino]acetyl]-(2-phenylethyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 66562094
• Molecular Formula: C77H116N14O13S2
• Molecular Weight: 1509.99 g/mol
• Exact Mass: 1508.83
• IUPAC Name: 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-[[2-(4-aminobutylamino)acetyl]-(2-methylpropyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-cyclohexylamino]acetyl]-(2-phenylethyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)CN(CCCCN)C(=O)CN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)CN(CCc1ccccc1)C(=O)CN(CCc1ccccc1)C(=O)CN(C(=O)CN(CCCCN)C(=O)CN(CCc1ccccc1)C(=O)CN(CC(C)C)C(=O)CNCCCCN)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C77H116N14O13S2/c1-60(2)51-90(69(93)50-82-42-19-16-39-78)57-74(98)88(46-35-62-24-10-5-11-25-62)54-71(95)85(44-21-18-41-80)58-76(100)91(65-28-14-7-15-29-65)59-75(99)89(47-36-63-26-12-6-13-27-63)56-73(97)86(45-34-61-22-8-4-9-23-61)55-72(96)87(48-37-64-30-32-66(33-31-64)106(81,103)104)53-70(94)84(43-20-17-40-79)52-68(92)83-67(77(101)102)38-49-105-3/h4-6,8-13,22-27,30-33,60,65,67,82H,7,14-21,28-29,34-59,78-80H2,1-3H3,(H,83,92)(H,101,102)(H2,81,103,104)
• InChIKey: JZRGYJYRYIOCBE-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 379.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 51
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.99
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-[[2-(4-aminobutylamino)acetyl]-(2-methylpropyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-cyclohexylamino]acetyl]-(2-phenylethyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-[[2-(4-aminobutylamino)acetyl]-(2-methylpropyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-cyclohexylamino]acetyl]-(2-phenylethyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 66562094) is 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-[[2-(4-aminobutylamino)acetyl]-(2-methylpropyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-cyclohexylamino]acetyl]-(2-phenylethyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-[[2-(4-aminobutylamino)acetyl]-(2-methylpropyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-cyclohexylamino]acetyl]-(2-phenylethyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-[[2-(4-aminobutylamino)acetyl]-(2-methylpropyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-cyclohexylamino]acetyl]-(2-phenylethyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CN(CCCCN)C(=O)CN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)CN(CCc1ccccc1)C(=O)CN(CCc1ccccc1)C(=O)CN(C(=O)CN(CCCCN)C(=O)CN(CCc1ccccc1)C(=O)CN(CC(C)C)C(=O)CNCCCCN)C1CCCCC1)C(=O)O.

What is the InChIKey of 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-[[2-(4-aminobutylamino)acetyl]-(2-methylpropyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-cyclohexylamino]acetyl]-(2-phenylethyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is JZRGYJYRYIOCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H116N14O13S2/c1-60(2)51-90(69(93)50-82-42-19-16-39-78)57-74(98)88(46-35-62-24-10-5-11-25-62)54-71(95)85(44-21-18-41-80)58-76(100)91(65-28-14-7-15-29-65)59-75(99)89(47-36-63-26-12-6-13-27-63)56-73(97)86(45-34-61-22-8-4-9-23-61)55-72(96)87(48-37-64-30-32-66(33-31-64)106(81,103)104)53-70(94)84(43-20-17-40-79)52-68(92)83-67(77(101)102)38-49-105-3/h4-6,8-13,22-27,30-33,60,65,67,82H,7,14-21,28-29,34-59,78-80H2,1-3H3,(H,83,92)(H,101,102)(H2,81,103,104).

What are the key properties of 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-[[2-(4-aminobutylamino)acetyl]-(2-methylpropyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-cyclohexylamino]acetyl]-(2-phenylethyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-[[2-(4-aminobutylamino)acetyl]-(2-methylpropyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-cyclohexylamino]acetyl]-(2-phenylethyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 1509.99 g/mol, XLogP of 3.35, 51 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-[[2-(4-aminobutylamino)acetyl]-(2-methylpropyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-cyclohexylamino]acetyl]-(2-phenylethyl)amino]acetyl]-(2-phenylethyl)amino]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66562094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).