2-[2-[[[2-(butylamino)acetyl]amino]methyl]-4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-5-methylbenzenesulfonic acid

C40H44N4O7S — CID 88993176

About 2-[2-[[[2-(butylamino)acetyl]amino]methyl]-4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-5-methylbenzenesulfonic acid

2-[2-[[[2-(butylamino)acetyl]amino]methyl]-4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-5-methylbenzenesulfonic acid (PubChem CID 88993176) has the molecular formula C40H44N4O7S and a molecular weight of 724.88 g/mol. Its IUPAC name is 2-[2-[[[2-(butylamino)acetyl]amino]methyl]-4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-5-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[[[2-(butylamino)acetyl]amino]methyl]-4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-5-methylbenzenesulfonic acid
• PubChem CID: 88993176
• Molecular Formula: C40H44N4O7S
• Molecular Weight: 724.88 g/mol
• Exact Mass: 724.29
• IUPAC Name: 2-[2-[[[2-(butylamino)acetyl]amino]methyl]-4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-5-methylbenzenesulfonic acid
• SMILES: CCCCNCC(=O)NCc1cc(Nc2ccc(NC3CCCCC3)c3c2C(=O)c2ccccc2C3=O)ccc1Oc1ccc(C)cc1S(=O)(=O)O
• InChI: InChI=1S/C40H44N4O7S/c1-3-4-20-41-24-36(45)42-23-26-22-28(15-19-33(26)51-34-18-14-25(2)21-35(34)52(48,49)50)44-32-17-16-31(43-27-10-6-5-7-11-27)37-38(32)40(47)30-13-9-8-12-29(30)39(37)46/h8-9,12-19,21-22,27,41,43-44H,3-7,10-11,20,23-24H2,1-2H3,(H,42,45)(H,48,49,50)
• InChIKey: LRFAXWPRSJNOIR-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 162.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.88
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-(butylamino)acetyl]amino]methyl]-4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-5-methylbenzenesulfonic acid?

The IUPAC name of 2-[2-[[[2-(butylamino)acetyl]amino]methyl]-4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-5-methylbenzenesulfonic acid (CID 88993176) is 2-[2-[[[2-(butylamino)acetyl]amino]methyl]-4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-5-methylbenzenesulfonic acid.

What is the SMILES notation for 2-[2-[[[2-(butylamino)acetyl]amino]methyl]-4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-5-methylbenzenesulfonic acid?

The canonical SMILES for 2-[2-[[[2-(butylamino)acetyl]amino]methyl]-4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-5-methylbenzenesulfonic acid is CCCCNCC(=O)NCc1cc(Nc2ccc(NC3CCCCC3)c3c2C(=O)c2ccccc2C3=O)ccc1Oc1ccc(C)cc1S(=O)(=O)O.

What is the InChIKey of 2-[2-[[[2-(butylamino)acetyl]amino]methyl]-4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-5-methylbenzenesulfonic acid?

The InChIKey is LRFAXWPRSJNOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O7S/c1-3-4-20-41-24-36(45)42-23-26-22-28(15-19-33(26)51-34-18-14-25(2)21-35(34)52(48,49)50)44-32-17-16-31(43-27-10-6-5-7-11-27)37-38(32)40(47)30-13-9-8-12-29(30)39(37)46/h8-9,12-19,21-22,27,41,43-44H,3-7,10-11,20,23-24H2,1-2H3,(H,42,45)(H,48,49,50).

What are the key properties of 2-[2-[[[2-(butylamino)acetyl]amino]methyl]-4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-5-methylbenzenesulfonic acid?

2-[2-[[[2-(butylamino)acetyl]amino]methyl]-4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-5-methylbenzenesulfonic acid has a molecular weight of 724.88 g/mol, XLogP of 7.30, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[2-(butylamino)acetyl]amino]methyl]-4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 88993176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).