6-[[(Z,4Z)-4-amino-4-(1,3-benzothiazol-2-ylimino)-3-methylbut-2-enimidoyl]-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanoyl-methylamino]butyl]amino]-3-[1-[[7-[2-(dimethylamino)ethoxy]-1,5-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C65H83N13O8S — CID 164864058

About 6-[[(Z,4Z)-4-amino-4-(1,3-benzothiazol-2-ylimino)-3-methylbut-2-enimidoyl]-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanoyl-methylamino]butyl]amino]-3-[1-[[7-[2-(dimethylamino)ethoxy]-1,5-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[[(Z,4Z)-4-amino-4-(1,3-benzothiazol-2-ylimino)-3-methylbut-2-enimidoyl]-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanoyl-methylamino]butyl]amino]-3-[1-[[7-[2-(dimethylamino)ethoxy]-1,5-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 164864058) has the molecular formula C65H83N13O8S and a molecular weight of 1206.53 g/mol. Its IUPAC name is 6-[[(Z,4Z)-4-amino-4-(1,3-benzothiazol-2-ylimino)-3-methylbut-2-enimidoyl]-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanoyl-methylamino]butyl]amino]-3-[1-[[7-[2-(dimethylamino)ethoxy]-1,5-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(Z,4Z)-4-amino-4-(1,3-benzothiazol-2-ylimino)-3-methylbut-2-enimidoyl]-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanoyl-methylamino]butyl]amino]-3-[1-[[7-[2-(dimethylamino)ethoxy]-1,5-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 164864058
• Molecular Formula: C65H83N13O8S
• Molecular Weight: 1206.53 g/mol
• Exact Mass: 1205.62
• IUPAC Name: 6-[[(Z,4Z)-4-amino-4-(1,3-benzothiazol-2-ylimino)-3-methylbut-2-enimidoyl]-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanoyl-methylamino]butyl]amino]-3-[1-[[7-[2-(dimethylamino)ethoxy]-1,5-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: [H]/N=C(/C=C(C)\C(N)=N\c1nc2ccccc2s1)N(CCCCN(C)C(=O)CCCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)c1ccc(-c2cnn(CC34CC5(C)CC(C)(C3)CC4(OCCN(C)C)C5)c2C)c(C(=O)O)n1
• InChI: InChI=1S/C65H83N13O8S/c1-41(56(67)73-61-70-46-20-13-14-22-49(46)87-61)33-50(66)76(51-26-24-43(55(71-51)60(84)85)45-34-69-77(42(45)2)40-64-36-62(3)35-63(4,37-64)39-65(64,38-62)86-32-31-74(5)6)30-17-16-29-75(7)53(80)23-12-10-8-9-11-15-28-68-47-21-18-19-44-54(47)59(83)78(58(44)82)48-25-27-52(79)72-57(48)81/h13-14,18-22,24,26,33-34,48,66,68H,8-12,15-17,23,25,27-32,35-40H2,1-7H3,(H,84,85)(H2,67,70,73)(H,72,79,81)/b41-33-,66-50-
• InChIKey: MJTPKPINFRSDPI-URVBCMFKSA-N
• XLogP: 9.77
• TPSA: 274.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.53
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z,4Z)-4-amino-4-(1,3-benzothiazol-2-ylimino)-3-methylbut-2-enimidoyl]-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanoyl-methylamino]butyl]amino]-3-[1-[[7-[2-(dimethylamino)ethoxy]-1,5-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[(Z,4Z)-4-amino-4-(1,3-benzothiazol-2-ylimino)-3-methylbut-2-enimidoyl]-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanoyl-methylamino]butyl]amino]-3-[1-[[7-[2-(dimethylamino)ethoxy]-1,5-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 164864058) is 6-[[(Z,4Z)-4-amino-4-(1,3-benzothiazol-2-ylimino)-3-methylbut-2-enimidoyl]-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanoyl-methylamino]butyl]amino]-3-[1-[[7-[2-(dimethylamino)ethoxy]-1,5-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[(Z,4Z)-4-amino-4-(1,3-benzothiazol-2-ylimino)-3-methylbut-2-enimidoyl]-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanoyl-methylamino]butyl]amino]-3-[1-[[7-[2-(dimethylamino)ethoxy]-1,5-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[(Z,4Z)-4-amino-4-(1,3-benzothiazol-2-ylimino)-3-methylbut-2-enimidoyl]-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanoyl-methylamino]butyl]amino]-3-[1-[[7-[2-(dimethylamino)ethoxy]-1,5-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is [H]/N=C(/C=C(C)\C(N)=N\c1nc2ccccc2s1)N(CCCCN(C)C(=O)CCCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)c1ccc(-c2cnn(CC34CC5(C)CC(C)(C3)CC4(OCCN(C)C)C5)c2C)c(C(=O)O)n1.

What is the InChIKey of 6-[[(Z,4Z)-4-amino-4-(1,3-benzothiazol-2-ylimino)-3-methylbut-2-enimidoyl]-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanoyl-methylamino]butyl]amino]-3-[1-[[7-[2-(dimethylamino)ethoxy]-1,5-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is MJTPKPINFRSDPI-URVBCMFKSA-N. The full InChI is InChI=1S/C65H83N13O8S/c1-41(56(67)73-61-70-46-20-13-14-22-49(46)87-61)33-50(66)76(51-26-24-43(55(71-51)60(84)85)45-34-69-77(42(45)2)40-64-36-62(3)35-63(4,37-64)39-65(64,38-62)86-32-31-74(5)6)30-17-16-29-75(7)53(80)23-12-10-8-9-11-15-28-68-47-21-18-19-44-54(47)59(83)78(58(44)82)48-25-27-52(79)72-57(48)81/h13-14,18-22,24,26,33-34,48,66,68H,8-12,15-17,23,25,27-32,35-40H2,1-7H3,(H,84,85)(H2,67,70,73)(H,72,79,81)/b41-33-,66-50-.

What are the key properties of 6-[[(Z,4Z)-4-amino-4-(1,3-benzothiazol-2-ylimino)-3-methylbut-2-enimidoyl]-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanoyl-methylamino]butyl]amino]-3-[1-[[7-[2-(dimethylamino)ethoxy]-1,5-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[[(Z,4Z)-4-amino-4-(1,3-benzothiazol-2-ylimino)-3-methylbut-2-enimidoyl]-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanoyl-methylamino]butyl]amino]-3-[1-[[7-[2-(dimethylamino)ethoxy]-1,5-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1206.53 g/mol, XLogP of 9.77, 28 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(Z,4Z)-4-amino-4-(1,3-benzothiazol-2-ylimino)-3-methylbut-2-enimidoyl]-[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanoyl-methylamino]butyl]amino]-3-[1-[[7-[2-(dimethylamino)ethoxy]-1,5-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 164864058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).