4-amino-3-[[4-[4-[[1-[[2-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid;4-amino-3-[[4-[4-[[1-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

C132H133N15O23S2 — CID 164970338

About 4-amino-3-[[4-[4-[[1-[[2-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid;4-amino-3-[[4-[4-[[1-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

4-amino-3-[[4-[4-[[1-[[2-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid;4-amino-3-[[4-[4-[[1-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 164970338) has the molecular formula C132H133N15O23S2 and a molecular weight of 2361.73 g/mol. Its IUPAC name is 4-amino-3-[[4-[4-[[1-[[2-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid;4-amino-3-[[4-[4-[[1-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[[4-[4-[[1-[[2-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid;4-amino-3-[[4-[4-[[1-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
• PubChem CID: 164970338
• Molecular Formula: C132H133N15O23S2
• Molecular Weight: 2361.73 g/mol
• Exact Mass: 2359.91
• IUPAC Name: 4-amino-3-[[4-[4-[[1-[[2-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid;4-amino-3-[[4-[4-[[1-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
• SMILES: CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCC(=O)Nc2c(/N=N/c3ccc(-c4ccc(/N=N/c5cc(S(=O)(=O)O)c6ccccc6c5N)cc4)cc3)cc(C)c3ccccc23)c1.CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)Nc2c(/N=N/c3ccc(-c4ccc(/N=N/c5cc(S(=O)(=O)O)c6ccccc6c5N)cc4)cc3)cc(C)c3ccccc23)c1
• InChI: InChI=1S/C67H68N8O12S.C65H65N7O11S/c1-7-67(3,4)64(78)65(79)75-34-13-12-21-55(75)66(80)87-56(32-22-42-23-33-57(84-5)58(36-42)85-6)45-15-14-16-48(37-45)86-40-61(77)69-39-60(76)70-63-52-20-11-8-17-49(52)41(2)35-54(63)74-72-47-30-26-44(27-31-47)43-24-28-46(29-25-43)71-73-53-38-59(88(81,82)83)50-18-9-10-19-51(50)62(53)68;1-7-65(3,4)62(74)63(75)72-34-13-12-21-54(72)64(76)83-55(32-22-41-23-33-56(80-5)57(36-41)81-6)44-15-14-16-47(37-44)82-39-59(73)67-61-51-20-11-8-17-48(51)40(2)35-53(61)71-69-46-30-26-43(27-31-46)42-24-28-45(29-25-42)68-70-52-38-58(84(77,78)79)49-18-9-10-19-50(49)60(52)66/h8-11,14-20,23-31,33,35-38,55-56H,7,12-13,21-22,32,34,39-40,68H2,1-6H3,(H,69,77)(H,70,76)(H,81,82,83);8-11,14-20,23-31,33,35-38,54-55H,7,12-13,21-22,32,34,39,66H2,1-6H3,(H,67,73)(H,77,78,79)/b73-71+,74-72+;70-68+,71-69+
• InChIKey: DAOSKKQOBGJSDQ-SXUMIRGASA-N
• XLogP: 27.65
• TPSA: 529.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 44
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2361.73
LogP ≤ 5	27.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[4-[4-[[1-[[2-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid;4-amino-3-[[4-[4-[[1-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The IUPAC name of 4-amino-3-[[4-[4-[[1-[[2-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid;4-amino-3-[[4-[4-[[1-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid (CID 164970338) is 4-amino-3-[[4-[4-[[1-[[2-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid;4-amino-3-[[4-[4-[[1-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 4-amino-3-[[4-[4-[[1-[[2-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid;4-amino-3-[[4-[4-[[1-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 4-amino-3-[[4-[4-[[1-[[2-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid;4-amino-3-[[4-[4-[[1-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCC(=O)Nc2c(/N=N/c3ccc(-c4ccc(/N=N/c5cc(S(=O)(=O)O)c6ccccc6c5N)cc4)cc3)cc(C)c3ccccc23)c1.CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)Nc2c(/N=N/c3ccc(-c4ccc(/N=N/c5cc(S(=O)(=O)O)c6ccccc6c5N)cc4)cc3)cc(C)c3ccccc23)c1.

What is the InChIKey of 4-amino-3-[[4-[4-[[1-[[2-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid;4-amino-3-[[4-[4-[[1-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The InChIKey is DAOSKKQOBGJSDQ-SXUMIRGASA-N. The full InChI is InChI=1S/C67H68N8O12S.C65H65N7O11S/c1-7-67(3,4)64(78)65(79)75-34-13-12-21-55(75)66(80)87-56(32-22-42-23-33-57(84-5)58(36-42)85-6)45-15-14-16-48(37-45)86-40-61(77)69-39-60(76)70-63-52-20-11-8-17-49(52)41(2)35-54(63)74-72-47-30-26-44(27-31-47)43-24-28-46(29-25-43)71-73-53-38-59(88(81,82)83)50-18-9-10-19-51(50)62(53)68;1-7-65(3,4)62(74)63(75)72-34-13-12-21-54(72)64(76)83-55(32-22-41-23-33-56(80-5)57(36-41)81-6)44-15-14-16-47(37-44)82-39-59(73)67-61-51-20-11-8-17-48(51)40(2)35-53(61)71-69-46-30-26-43(27-31-46)42-24-28-45(29-25-42)68-70-52-38-58(84(77,78)79)49-18-9-10-19-50(49)60(52)66/h8-11,14-20,23-31,33,35-38,55-56H,7,12-13,21-22,32,34,39-40,68H2,1-6H3,(H,69,77)(H,70,76)(H,81,82,83);8-11,14-20,23-31,33,35-38,54-55H,7,12-13,21-22,32,34,39,66H2,1-6H3,(H,67,73)(H,77,78,79)/b73-71+,74-72+;70-68+,71-69+.

What are the key properties of 4-amino-3-[[4-[4-[[1-[[2-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid;4-amino-3-[[4-[4-[[1-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

4-amino-3-[[4-[4-[[1-[[2-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid;4-amino-3-[[4-[4-[[1-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 2361.73 g/mol, XLogP of 27.65, 44 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[4-[4-[[1-[[2-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid;4-amino-3-[[4-[4-[[1-[[2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]-4-methylnaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 164970338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).