2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-(cyclohexylamino)acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-cyclohexylamino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-(furan-2-yl)amino]acetyl]-(furan-2-yl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

C75H101N13O19S2 — CID 66562619

About 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-(cyclohexylamino)acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-cyclohexylamino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-(furan-2-yl)amino]acetyl]-(furan-2-yl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-(cyclohexylamino)acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-cyclohexylamino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-(furan-2-yl)amino]acetyl]-(furan-2-yl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 66562619) has the molecular formula C75H101N13O19S2 and a molecular weight of 1552.84 g/mol. Its IUPAC name is 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-(cyclohexylamino)acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-cyclohexylamino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-(furan-2-yl)amino]acetyl]-(furan-2-yl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-(cyclohexylamino)acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-cyclohexylamino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-(furan-2-yl)amino]acetyl]-(furan-2-yl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 66562619
• Molecular Formula: C75H101N13O19S2
• Molecular Weight: 1552.84 g/mol
• Exact Mass: 1551.68
• IUPAC Name: 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-(cyclohexylamino)acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-cyclohexylamino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-(furan-2-yl)amino]acetyl]-(furan-2-yl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)CN(CCCCN)C(=O)CN(C(=O)CN(C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CN(C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CCCCN)C(=O)CN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)CNC1CCCCC1)C1CCCCC1)c1ccco1)c1ccco1)C(=O)O
• InChI: InChI=1S/C75H101N13O19S2/c1-108-37-29-59(75(98)99)80-64(89)43-81(32-10-8-30-76)68(93)49-87(73-18-12-35-102-73)72(97)50-88(74-19-13-36-103-74)71(96)47-85(42-55-23-27-61-63(39-55)107-52-105-61)69(94)48-86(57-16-6-3-7-17-57)70(95)46-84(41-54-22-26-60-62(38-54)106-51-104-60)67(92)45-82(33-11-9-31-77)66(91)44-83(65(90)40-79-56-14-4-2-5-15-56)34-28-53-20-24-58(25-21-53)109(78,100)101/h12-13,18-27,35-36,38-39,56-57,59,79H,2-11,14-17,28-34,37,40-52,76-77H2,1H3,(H,80,89)(H,98,99)(H2,78,100,101)
• InChIKey: WKUHPMILUHIIAJ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 416.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 43
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1552.84
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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-[[2-[4-aminobutyl-[2-[[2-(cyclohexylamino)acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-cyclohexylamino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-(furan-2-yl)amino]acetyl]-(furan-2-yl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-(cyclohexylamino)acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-cyclohexylamino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-(furan-2-yl)amino]acetyl]-(furan-2-yl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 66562619) is 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-(cyclohexylamino)acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-cyclohexylamino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-(furan-2-yl)amino]acetyl]-(furan-2-yl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-(cyclohexylamino)acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-cyclohexylamino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-(furan-2-yl)amino]acetyl]-(furan-2-yl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-(cyclohexylamino)acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-cyclohexylamino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-(furan-2-yl)amino]acetyl]-(furan-2-yl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CN(CCCCN)C(=O)CN(C(=O)CN(C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CN(C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CCCCN)C(=O)CN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)CNC1CCCCC1)C1CCCCC1)c1ccco1)c1ccco1)C(=O)O.

What is the InChIKey of 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-(cyclohexylamino)acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-cyclohexylamino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-(furan-2-yl)amino]acetyl]-(furan-2-yl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is WKUHPMILUHIIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H101N13O19S2/c1-108-37-29-59(75(98)99)80-64(89)43-81(32-10-8-30-76)68(93)49-87(73-18-12-35-102-73)72(97)50-88(74-19-13-36-103-74)71(96)47-85(42-55-23-27-61-63(39-55)107-52-105-61)69(94)48-86(57-16-6-3-7-17-57)70(95)46-84(41-54-22-26-60-62(38-54)106-51-104-60)67(92)45-82(33-11-9-31-77)66(91)44-83(65(90)40-79-56-14-4-2-5-15-56)34-28-53-20-24-58(25-21-53)109(78,100)101/h12-13,18-27,35-36,38-39,56-57,59,79H,2-11,14-17,28-34,37,40-52,76-77H2,1H3,(H,80,89)(H,98,99)(H2,78,100,101).

What are the key properties of 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-(cyclohexylamino)acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-cyclohexylamino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-(furan-2-yl)amino]acetyl]-(furan-2-yl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-(cyclohexylamino)acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-cyclohexylamino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-(furan-2-yl)amino]acetyl]-(furan-2-yl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 1552.84 g/mol, XLogP of 4.01, 43 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[[2-(cyclohexylamino)acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-cyclohexylamino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]-(furan-2-yl)amino]acetyl]-(furan-2-yl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66562619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).