methyl N-[3-methyl-1-[(3S)-3-[5-[2-[4-[2-[(1R,3S)-2-[3-methyl-2-(methylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate

C42H50N10O4 — CID 137308084

About methyl N-[3-methyl-1-[(3S)-3-[5-[2-[4-[2-[(1R,3S)-2-[3-methyl-2-(methylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[(3S)-3-[5-[2-[4-[2-[(1R,3S)-2-[3-methyl-2-(methylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 137308084) has the molecular formula C42H50N10O4 and a molecular weight of 758.93 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[(3S)-3-[5-[2-[4-[2-[(1R,3S)-2-[3-methyl-2-(methylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[(3S)-3-[5-[2-[4-[2-[(1R,3S)-2-[3-methyl-2-(methylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 137308084
• Molecular Formula: C42H50N10O4
• Molecular Weight: 758.93 g/mol
• Exact Mass: 758.40
• IUPAC Name: methyl N-[3-methyl-1-[(3S)-3-[5-[2-[4-[2-[(1R,3S)-2-[3-methyl-2-(methylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CNC(C(=O)N1[C@@H]2CC2C[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CC7CC7N6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccn4n3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C42H50N10O4/c1-21(2)36(43-5)40(53)51-32-14-26(32)16-34(51)38-44-19-30(46-38)24-9-7-23(8-10-24)29-18-28-13-25(11-12-50(28)49-29)31-20-45-39(47-31)35-17-27-15-33(27)52(35)41(54)37(22(3)4)48-42(55)56-6/h7-13,18-22,26-27,32-37,43H,14-17H2,1-6H3,(H,44,46)(H,45,47)(H,48,55)/t26?,27?,32-,33?,34+,35+,36?,37?/m1/s1
• InChIKey: GHUOEUCPHNIKFX-JWTLQQDPSA-N
• XLogP: 5.73
• TPSA: 165.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.93
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[(3S)-3-[5-[2-[4-[2-[(1R,3S)-2-[3-methyl-2-(methylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-[(3S)-3-[5-[2-[4-[2-[(1R,3S)-2-[3-methyl-2-(methylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate (CID 137308084) is methyl N-[3-methyl-1-[(3S)-3-[5-[2-[4-[2-[(1R,3S)-2-[3-methyl-2-(methylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-[(3S)-3-[5-[2-[4-[2-[(1R,3S)-2-[3-methyl-2-(methylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-[(3S)-3-[5-[2-[4-[2-[(1R,3S)-2-[3-methyl-2-(methylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate is CNC(C(=O)N1[C@@H]2CC2C[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CC7CC7N6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccn4n3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-[(3S)-3-[5-[2-[4-[2-[(1R,3S)-2-[3-methyl-2-(methylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is GHUOEUCPHNIKFX-JWTLQQDPSA-N. The full InChI is InChI=1S/C42H50N10O4/c1-21(2)36(43-5)40(53)51-32-14-26(32)16-34(51)38-44-19-30(46-38)24-9-7-23(8-10-24)29-18-28-13-25(11-12-50(28)49-29)31-20-45-39(47-31)35-17-27-15-33(27)52(35)41(54)37(22(3)4)48-42(55)56-6/h7-13,18-22,26-27,32-37,43H,14-17H2,1-6H3,(H,44,46)(H,45,47)(H,48,55)/t26?,27?,32-,33?,34+,35+,36?,37?/m1/s1.

What are the key properties of methyl N-[3-methyl-1-[(3S)-3-[5-[2-[4-[2-[(1R,3S)-2-[3-methyl-2-(methylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[3-methyl-1-[(3S)-3-[5-[2-[4-[2-[(1R,3S)-2-[3-methyl-2-(methylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 758.93 g/mol, XLogP of 5.73, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[(3S)-3-[5-[2-[4-[2-[(1R,3S)-2-[3-methyl-2-(methylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 137308084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).