4-amino-3-[(E)-2-[4-[4-[(E)-2-[1-[[4-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]amino]-4-sulfonaphthalen-2-yl]ethenyl]phenyl]phenyl]ethenyl]naphthalene-1-sulfonic acid

C70H70N4O14S2 — CID 154677898

About 4-amino-3-[(E)-2-[4-[4-[(E)-2-[1-[[4-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]amino]-4-sulfonaphthalen-2-yl]ethenyl]phenyl]phenyl]ethenyl]naphthalene-1-sulfonic acid

4-amino-3-[(E)-2-[4-[4-[(E)-2-[1-[[4-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]amino]-4-sulfonaphthalen-2-yl]ethenyl]phenyl]phenyl]ethenyl]naphthalene-1-sulfonic acid (PubChem CID 154677898) has the molecular formula C70H70N4O14S2 and a molecular weight of 1255.48 g/mol. Its IUPAC name is 4-amino-3-[(E)-2-[4-[4-[(E)-2-[1-[[4-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]amino]-4-sulfonaphthalen-2-yl]ethenyl]phenyl]phenyl]ethenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[(E)-2-[4-[4-[(E)-2-[1-[[4-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]amino]-4-sulfonaphthalen-2-yl]ethenyl]phenyl]phenyl]ethenyl]naphthalene-1-sulfonic acid
• PubChem CID: 154677898
• Molecular Formula: C70H70N4O14S2
• Molecular Weight: 1255.48 g/mol
• Exact Mass: 1254.43
• IUPAC Name: 4-amino-3-[(E)-2-[4-[4-[(E)-2-[1-[[4-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]amino]-4-sulfonaphthalen-2-yl]ethenyl]phenyl]phenyl]ethenyl]naphthalene-1-sulfonic acid
• SMILES: CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)Nc2c(/C=C/c3ccc(-c4ccc(/C=C/c5cc(S(=O)(=O)O)c6ccccc6c5N)cc4)cc3)cc(S(=O)(=O)O)c3ccccc23)c1
• InChI: InChI=1S/C70H70N4O14S2/c1-6-70(2,3)67(77)68(78)74-39-12-11-20-57(74)69(79)88-58(35-27-46-28-36-59(86-4)60(40-46)87-5)49-14-13-15-52(41-49)72-63(75)37-38-64(76)73-66-51(43-62(90(83,84)85)54-17-8-10-19-56(54)66)34-26-45-23-31-48(32-24-45)47-29-21-44(22-30-47)25-33-50-42-61(89(80,81)82)53-16-7-9-18-55(53)65(50)71/h7-10,13-19,21-26,28-34,36,40-43,57-58H,6,11-12,20,27,35,37-39,71H2,1-5H3,(H,72,75)(H,73,76)(H,80,81,82)(H,83,84,85)/b33-25+,34-26+
• InChIKey: IYGWKBXYUAWDBQ-BCEWYCLDSA-N
• XLogP: 13.05
• TPSA: 275.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.48
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(E)-2-[4-[4-[(E)-2-[1-[[4-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]amino]-4-sulfonaphthalen-2-yl]ethenyl]phenyl]phenyl]ethenyl]naphthalene-1-sulfonic acid?

The IUPAC name of 4-amino-3-[(E)-2-[4-[4-[(E)-2-[1-[[4-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]amino]-4-sulfonaphthalen-2-yl]ethenyl]phenyl]phenyl]ethenyl]naphthalene-1-sulfonic acid (CID 154677898) is 4-amino-3-[(E)-2-[4-[4-[(E)-2-[1-[[4-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]amino]-4-sulfonaphthalen-2-yl]ethenyl]phenyl]phenyl]ethenyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 4-amino-3-[(E)-2-[4-[4-[(E)-2-[1-[[4-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]amino]-4-sulfonaphthalen-2-yl]ethenyl]phenyl]phenyl]ethenyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 4-amino-3-[(E)-2-[4-[4-[(E)-2-[1-[[4-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]amino]-4-sulfonaphthalen-2-yl]ethenyl]phenyl]phenyl]ethenyl]naphthalene-1-sulfonic acid is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)Nc2c(/C=C/c3ccc(-c4ccc(/C=C/c5cc(S(=O)(=O)O)c6ccccc6c5N)cc4)cc3)cc(S(=O)(=O)O)c3ccccc23)c1.

What is the InChIKey of 4-amino-3-[(E)-2-[4-[4-[(E)-2-[1-[[4-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]amino]-4-sulfonaphthalen-2-yl]ethenyl]phenyl]phenyl]ethenyl]naphthalene-1-sulfonic acid?

The InChIKey is IYGWKBXYUAWDBQ-BCEWYCLDSA-N. The full InChI is InChI=1S/C70H70N4O14S2/c1-6-70(2,3)67(77)68(78)74-39-12-11-20-57(74)69(79)88-58(35-27-46-28-36-59(86-4)60(40-46)87-5)49-14-13-15-52(41-49)72-63(75)37-38-64(76)73-66-51(43-62(90(83,84)85)54-17-8-10-19-56(54)66)34-26-45-23-31-48(32-24-45)47-29-21-44(22-30-47)25-33-50-42-61(89(80,81)82)53-16-7-9-18-55(53)65(50)71/h7-10,13-19,21-26,28-34,36,40-43,57-58H,6,11-12,20,27,35,37-39,71H2,1-5H3,(H,72,75)(H,73,76)(H,80,81,82)(H,83,84,85)/b33-25+,34-26+.

What are the key properties of 4-amino-3-[(E)-2-[4-[4-[(E)-2-[1-[[4-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]amino]-4-sulfonaphthalen-2-yl]ethenyl]phenyl]phenyl]ethenyl]naphthalene-1-sulfonic acid?

4-amino-3-[(E)-2-[4-[4-[(E)-2-[1-[[4-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]amino]-4-sulfonaphthalen-2-yl]ethenyl]phenyl]phenyl]ethenyl]naphthalene-1-sulfonic acid has a molecular weight of 1255.48 g/mol, XLogP of 13.05, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[(E)-2-[4-[4-[(E)-2-[1-[[4-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]amino]-4-sulfonaphthalen-2-yl]ethenyl]phenyl]phenyl]ethenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 154677898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).