2,3-bis(bromomethyl)-N-[2-[2-[2-[2-[[1-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl]quinoxaline-6-carboxamide

C60H89Br2N9O10S — CID 123387655

About 2,3-bis(bromomethyl)-N-[2-[2-[2-[2-[[1-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl]quinoxaline-6-carboxamide

2,3-bis(bromomethyl)-N-[2-[2-[2-[2-[[1-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl]quinoxaline-6-carboxamide (PubChem CID 123387655) has the molecular formula C60H89Br2N9O10S and a molecular weight of 1288.30 g/mol. Its IUPAC name is 2,3-bis(bromomethyl)-N-[2-[2-[2-[2-[[1-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl]quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: 2,3-bis(bromomethyl)-N-[2-[2-[2-[2-[[1-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl]quinoxaline-6-carboxamide
• PubChem CID: 123387655
• Molecular Formula: C60H89Br2N9O10S
• Molecular Weight: 1288.30 g/mol
• Exact Mass: 1285.48
• IUPAC Name: 2,3-bis(bromomethyl)-N-[2-[2-[2-[2-[[1-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl]quinoxaline-6-carboxamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCOCCOCCOCCNC(=O)c1ccc2nc(CBr)c(CBr)nc2c1)C(C)C
• InChI: InChI=1S/C60H89Br2N9O10S/c1-12-40(6)54(50(77-10)35-51(72)71-24-16-19-49(71)55(78-11)41(7)56(73)67-46(59-64-23-32-82-59)33-42-17-14-13-15-18-42)70(9)60(76)52(38(2)3)68-58(75)53(39(4)5)69(8)25-27-80-29-31-81-30-28-79-26-22-63-57(74)43-20-21-44-45(34-43)66-48(37-62)47(36-61)65-44/h13-15,17-18,20-21,23,32,34,38-41,46,49-50,52-55H,12,16,19,22,24-31,33,35-37H2,1-11H3,(H,63,74)(H,67,73)(H,68,75)
• InChIKey: YJQYRZXJFDQWHM-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 215.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.30
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(bromomethyl)-N-[2-[2-[2-[2-[[1-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl]quinoxaline-6-carboxamide?

The IUPAC name of 2,3-bis(bromomethyl)-N-[2-[2-[2-[2-[[1-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl]quinoxaline-6-carboxamide (CID 123387655) is 2,3-bis(bromomethyl)-N-[2-[2-[2-[2-[[1-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl]quinoxaline-6-carboxamide.

What is the SMILES notation for 2,3-bis(bromomethyl)-N-[2-[2-[2-[2-[[1-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl]quinoxaline-6-carboxamide?

The canonical SMILES for 2,3-bis(bromomethyl)-N-[2-[2-[2-[2-[[1-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl]quinoxaline-6-carboxamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCOCCOCCOCCNC(=O)c1ccc2nc(CBr)c(CBr)nc2c1)C(C)C.

What is the InChIKey of 2,3-bis(bromomethyl)-N-[2-[2-[2-[2-[[1-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl]quinoxaline-6-carboxamide?

The InChIKey is YJQYRZXJFDQWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H89Br2N9O10S/c1-12-40(6)54(50(77-10)35-51(72)71-24-16-19-49(71)55(78-11)41(7)56(73)67-46(59-64-23-32-82-59)33-42-17-14-13-15-18-42)70(9)60(76)52(38(2)3)68-58(75)53(39(4)5)69(8)25-27-80-29-31-81-30-28-79-26-22-63-57(74)43-20-21-44-45(34-43)66-48(37-62)47(36-61)65-44/h13-15,17-18,20-21,23,32,34,38-41,46,49-50,52-55H,12,16,19,22,24-31,33,35-37H2,1-11H3,(H,63,74)(H,67,73)(H,68,75).

What are the key properties of 2,3-bis(bromomethyl)-N-[2-[2-[2-[2-[[1-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl]quinoxaline-6-carboxamide?

2,3-bis(bromomethyl)-N-[2-[2-[2-[2-[[1-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl]quinoxaline-6-carboxamide has a molecular weight of 1288.30 g/mol, XLogP of 7.77, 36 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis(bromomethyl)-N-[2-[2-[2-[2-[[1-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 123387655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).