2-[[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[cyclohexyl-[2-[(4-sulfamoylphenyl)methyl-[2-[(4-sulfamoylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]-(ethoxymethyl)amino]acetyl]-propan-2-ylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

C68H104N14O18S3 — CID 66561991

About 2-[[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[cyclohexyl-[2-[(4-sulfamoylphenyl)methyl-[2-[(4-sulfamoylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]-(ethoxymethyl)amino]acetyl]-propan-2-ylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[cyclohexyl-[2-[(4-sulfamoylphenyl)methyl-[2-[(4-sulfamoylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]-(ethoxymethyl)amino]acetyl]-propan-2-ylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 66561991) has the molecular formula C68H104N14O18S3 and a molecular weight of 1501.86 g/mol. Its IUPAC name is 2-[[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[cyclohexyl-[2-[(4-sulfamoylphenyl)methyl-[2-[(4-sulfamoylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]-(ethoxymethyl)amino]acetyl]-propan-2-ylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[cyclohexyl-[2-[(4-sulfamoylphenyl)methyl-[2-[(4-sulfamoylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]-(ethoxymethyl)amino]acetyl]-propan-2-ylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 66561991
• Molecular Formula: C68H104N14O18S3
• Molecular Weight: 1501.86 g/mol
• Exact Mass: 1500.68
• IUPAC Name: 2-[[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[cyclohexyl-[2-[(4-sulfamoylphenyl)methyl-[2-[(4-sulfamoylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]-(ethoxymethyl)amino]acetyl]-propan-2-ylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CCOCN(CC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CCCCN)CC(=O)NC(CCSC)C(=O)O)Cc1ccc2c(c1)OCO2)C(C)C)C(C)C)C(=O)CN(C(=O)CN(Cc1ccc(S(N)(=O)=O)cc1)C(=O)CNCc1ccc(S(N)(=O)=O)cc1)C1CCCCC1
• InChI: InChI=1S/C68H104N14O18S3/c1-7-98-46-79(64(88)44-82(53-15-9-8-10-16-53)66(90)41-77(36-51-19-24-55(25-20-51)103(72,96)97)60(84)35-73-34-50-17-22-54(23-18-50)102(71,94)95)42-65(89)81(49(4)5)45-67(91)80(48(2)3)43-63(87)76(31-14-12-29-70)39-62(86)78(37-52-21-26-57-58(33-52)100-47-99-57)40-61(85)75(30-13-11-28-69)38-59(83)74-56(68(92)93)27-32-101-6/h17-26,33,48-49,53,56,73H,7-16,27-32,34-47,69-70H2,1-6H3,(H,74,83)(H,92,93)(H2,71,94,95)(H2,72,96,97)
• InChIKey: IOAZNCRVVNDHBK-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 440.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 45
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.86
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[cyclohexyl-[2-[(4-sulfamoylphenyl)methyl-[2-[(4-sulfamoylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]-(ethoxymethyl)amino]acetyl]-propan-2-ylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[cyclohexyl-[2-[(4-sulfamoylphenyl)methyl-[2-[(4-sulfamoylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]-(ethoxymethyl)amino]acetyl]-propan-2-ylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 66561991) is 2-[[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[cyclohexyl-[2-[(4-sulfamoylphenyl)methyl-[2-[(4-sulfamoylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]-(ethoxymethyl)amino]acetyl]-propan-2-ylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[cyclohexyl-[2-[(4-sulfamoylphenyl)methyl-[2-[(4-sulfamoylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]-(ethoxymethyl)amino]acetyl]-propan-2-ylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[cyclohexyl-[2-[(4-sulfamoylphenyl)methyl-[2-[(4-sulfamoylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]-(ethoxymethyl)amino]acetyl]-propan-2-ylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CCOCN(CC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CCCCN)CC(=O)NC(CCSC)C(=O)O)Cc1ccc2c(c1)OCO2)C(C)C)C(C)C)C(=O)CN(C(=O)CN(Cc1ccc(S(N)(=O)=O)cc1)C(=O)CNCc1ccc(S(N)(=O)=O)cc1)C1CCCCC1.

What is the InChIKey of 2-[[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[cyclohexyl-[2-[(4-sulfamoylphenyl)methyl-[2-[(4-sulfamoylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]-(ethoxymethyl)amino]acetyl]-propan-2-ylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is IOAZNCRVVNDHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H104N14O18S3/c1-7-98-46-79(64(88)44-82(53-15-9-8-10-16-53)66(90)41-77(36-51-19-24-55(25-20-51)103(72,96)97)60(84)35-73-34-50-17-22-54(23-18-50)102(71,94)95)42-65(89)81(49(4)5)45-67(91)80(48(2)3)43-63(87)76(31-14-12-29-70)39-62(86)78(37-52-21-26-57-58(33-52)100-47-99-57)40-61(85)75(30-13-11-28-69)38-59(83)74-56(68(92)93)27-32-101-6/h17-26,33,48-49,53,56,73H,7-16,27-32,34-47,69-70H2,1-6H3,(H,74,83)(H,92,93)(H2,71,94,95)(H2,72,96,97).

What are the key properties of 2-[[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[cyclohexyl-[2-[(4-sulfamoylphenyl)methyl-[2-[(4-sulfamoylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]-(ethoxymethyl)amino]acetyl]-propan-2-ylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[cyclohexyl-[2-[(4-sulfamoylphenyl)methyl-[2-[(4-sulfamoylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]-(ethoxymethyl)amino]acetyl]-propan-2-ylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 1501.86 g/mol, XLogP of 0.77, 45 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[cyclohexyl-[2-[(4-sulfamoylphenyl)methyl-[2-[(4-sulfamoylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]-(ethoxymethyl)amino]acetyl]-propan-2-ylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-(1,3-benzodioxol-5-ylmethyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66561991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).