methyl N-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate

C37H42BrN9O8 — CID 153407185

About methyl N-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate

methyl N-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate (PubChem CID 153407185) has the molecular formula C37H42BrN9O8 and a molecular weight of 820.70 g/mol. Its IUPAC name is methyl N-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 153407185
• Molecular Formula: C37H42BrN9O8
• Molecular Weight: 820.70 g/mol
• Exact Mass: 819.23
• IUPAC Name: methyl N-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate
• SMILES: COC(=O)NCCOCCOCC(=O)NCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)cn1
• InChI: InChI=1S/C37H42BrN9O8/c1-21-5-8-29(38)43-34(21)44-35(51)27-14-37(3)15-28(37)47(27)32(50)19-46-26-7-6-23(13-25(26)33(45-46)22(2)48)24-16-40-30(41-17-24)18-42-31(49)20-55-12-11-54-10-9-39-36(52)53-4/h5-8,13,16-17,27-28H,9-12,14-15,18-20H2,1-4H3,(H,39,52)(H,42,49)(H,43,44,51)/t27-,28+,37-/m0/s1
• InChIKey: VBSCKWFZUIQACE-KDQDRUBRSA-N
• XLogP: 3.19
• TPSA: 208.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.70
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate (CID 153407185) is methyl N-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate is COC(=O)NCCOCCOCC(=O)NCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)cn1.

What is the InChIKey of methyl N-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate?

The InChIKey is VBSCKWFZUIQACE-KDQDRUBRSA-N. The full InChI is InChI=1S/C37H42BrN9O8/c1-21-5-8-29(38)43-34(21)44-35(51)27-14-37(3)15-28(37)47(27)32(50)19-46-26-7-6-23(13-25(26)33(45-46)22(2)48)24-16-40-30(41-17-24)18-42-31(49)20-55-12-11-54-10-9-39-36(52)53-4/h5-8,13,16-17,27-28H,9-12,14-15,18-20H2,1-4H3,(H,39,52)(H,42,49)(H,43,44,51)/t27-,28+,37-/m0/s1.

What are the key properties of methyl N-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate?

methyl N-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate has a molecular weight of 820.70 g/mol, XLogP of 3.19, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 153407185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).