(2Z)-1-[6-[[1-[3-[[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid

C55H63F2N8O10S2+ — CID 134356772

About (2Z)-1-[6-[[1-[3-[[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid

(2Z)-1-[6-[[1-[3-[[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid (PubChem CID 134356772) has the molecular formula C55H63F2N8O10S2+ and a molecular weight of 1098.28 g/mol. Its IUPAC name is (2Z)-1-[6-[[1-[3-[[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-1-[6-[[1-[3-[[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid
• PubChem CID: 134356772
• Molecular Formula: C55H63F2N8O10S2+
• Molecular Weight: 1098.28 g/mol
• Exact Mass: 1097.41
• IUPAC Name: (2Z)-1-[6-[[1-[3-[[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid
• SMILES: C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCc3cn(-c4cccc(C(=O)NC(CCCCN)C(=O)COc5c(F)cccc5F)c4)nn3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C55H62F2N8O10S2/c1-54(2)41-31-39(76(69,70)71)24-26-46(41)63(5)49(54)21-8-6-9-22-50-55(3,4)42-32-40(77(72,73)74)25-27-47(42)64(50)29-13-7-10-23-51(67)59-33-37-34-65(62-61-37)38-17-14-16-36(30-38)53(68)60-45(20-11-12-28-58)48(66)35-75-52-43(56)18-15-19-44(52)57/h6,8-9,14-19,21-22,24-27,30-32,34,45H,7,10-13,20,23,28-29,33,35,58H2,1-5H3,(H3-,59,60,67,68,69,70,71,72,73,74)/p+1
• InChIKey: GMYYOYVCXKLMGJ-UHFFFAOYSA-O
• XLogP: 7.59
• TPSA: 256.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.28
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-[6-[[1-[3-[[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid?

The IUPAC name of (2Z)-1-[6-[[1-[3-[[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid (CID 134356772) is (2Z)-1-[6-[[1-[3-[[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid.

What is the SMILES notation for (2Z)-1-[6-[[1-[3-[[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid?

The canonical SMILES for (2Z)-1-[6-[[1-[3-[[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid is C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCc3cn(-c4cccc(C(=O)NC(CCCCN)C(=O)COc5c(F)cccc5F)c4)nn3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2Z)-1-[6-[[1-[3-[[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid?

The InChIKey is GMYYOYVCXKLMGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H62F2N8O10S2/c1-54(2)41-31-39(76(69,70)71)24-26-46(41)63(5)49(54)21-8-6-9-22-50-55(3,4)42-32-40(77(72,73)74)25-27-47(42)64(50)29-13-7-10-23-51(67)59-33-37-34-65(62-61-37)38-17-14-16-36(30-38)53(68)60-45(20-11-12-28-58)48(66)35-75-52-43(56)18-15-19-44(52)57/h6,8-9,14-19,21-22,24-27,30-32,34,45H,7,10-13,20,23,28-29,33,35,58H2,1-5H3,(H3-,59,60,67,68,69,70,71,72,73,74)/p+1.

What are the key properties of (2Z)-1-[6-[[1-[3-[[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid?

(2Z)-1-[6-[[1-[3-[[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid has a molecular weight of 1098.28 g/mol, XLogP of 7.59, 24 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-[6-[[1-[3-[[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid is sourced from PubChem (CID 134356772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).