[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethyl] bis(2-methoxyethyl) phosphate

C40H50BrN8O10P — CID 158590636

IUPAC[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethyl] bis(2-methoxyethyl) phosphate
SMILESCCCCC1[C@@H]2[C@H]1C[C@@H](C(=O)Nc1nc(Br)ccc1C)N2C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(CNC(=O)COP(=O)(OCCOC)OCCOC)nc3)ccc21
InChIInChI=1S/C40H50BrN8O10P/c1-6-7-8-28-29-18-32(40(53)46-39-24(2)9-12-33(41)45-39)49(38(28)29)36(52)22-48-31-11-10-26(17-30(31)37(47-48)25(3)50)27-19-42-34(43-20-27)21-44-35(51)23-59-60(54,57-15-13-55-4)58-16-14-56-5/h9-12,17,19-20,28-29,32,38H,6-8,13-16,18,21-23H2,1-5H3,(H,44,51)(H,45,46,53)/t28?,29-,32-,38+/m0/s1
InChIKeyOPCHDBTUEJSOTO-MGOKJLAVSA-N
MW913.76 g/mol
LogP5.27
Rot. Bonds22

About [2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethyl] bis(2-methoxyethyl) phosphate

[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethyl] bis(2-methoxyethyl) phosphate (PubChem CID 158590636) has the molecular formula C40H50BrN8O10P and a molecular weight of 913.76 g/mol. Its IUPAC name is [2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethyl] bis(2-methoxyethyl) phosphate.

Molecular Properties

Compound Name[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethyl] bis(2-methoxyethyl) phosphate
PubChem CID158590636
Molecular FormulaC40H50BrN8O10P
Molecular Weight913.76 g/mol
Exact Mass912.26
IUPAC Name[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethyl] bis(2-methoxyethyl) phosphate
SMILESCCCCC1[C@@H]2[C@H]1C[C@@H](C(=O)Nc1nc(Br)ccc1C)N2C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(CNC(=O)COP(=O)(OCCOC)OCCOC)nc3)ccc21
InChIInChI=1S/C40H50BrN8O10P/c1-6-7-8-28-29-18-32(40(53)46-39-24(2)9-12-33(41)45-39)49(38(28)29)36(52)22-48-31-11-10-26(17-30(31)37(47-48)25(3)50)27-19-42-34(43-20-27)21-44-35(51)23-59-60(54,57-15-13-55-4)58-16-14-56-5/h9-12,17,19-20,28-29,32,38H,6-8,13-16,18,21-23H2,1-5H3,(H,44,51)(H,45,46,53)/t28?,29-,32-,38+/m0/s1
InChIKeyOPCHDBTUEJSOTO-MGOKJLAVSA-N
XLogP5.27
TPSA215.29 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.76
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethyl] bis(2-methoxyethyl) phosphate?
The IUPAC name of [2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethyl] bis(2-methoxyethyl) phosphate (CID 158590636) is [2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethyl] bis(2-methoxyethyl) phosphate.
What is the SMILES notation for [2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethyl] bis(2-methoxyethyl) phosphate?
The canonical SMILES for [2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethyl] bis(2-methoxyethyl) phosphate is CCCCC1[C@@H]2[C@H]1C[C@@H](C(=O)Nc1nc(Br)ccc1C)N2C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(CNC(=O)COP(=O)(OCCOC)OCCOC)nc3)ccc21.
What is the InChIKey of [2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethyl] bis(2-methoxyethyl) phosphate?
The InChIKey is OPCHDBTUEJSOTO-MGOKJLAVSA-N. The full InChI is InChI=1S/C40H50BrN8O10P/c1-6-7-8-28-29-18-32(40(53)46-39-24(2)9-12-33(41)45-39)49(38(28)29)36(52)22-48-31-11-10-26(17-30(31)37(47-48)25(3)50)27-19-42-34(43-20-27)21-44-35(51)23-59-60(54,57-15-13-55-4)58-16-14-56-5/h9-12,17,19-20,28-29,32,38H,6-8,13-16,18,21-23H2,1-5H3,(H,44,51)(H,45,46,53)/t28?,29-,32-,38+/m0/s1.
What are the key properties of [2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethyl] bis(2-methoxyethyl) phosphate?
[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethyl] bis(2-methoxyethyl) phosphate has a molecular weight of 913.76 g/mol, XLogP of 5.27, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethyl] bis(2-methoxyethyl) phosphate is sourced from PubChem (CID 158590636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).