methyl N-[(2S)-1-[(1R,3S)-3-[5-[2-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate

C43H50N10O6 — CID 144773499

About methyl N-[(2S)-1-[(1R,3S)-3-[5-[2-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S)-3-[5-[2-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144773499) has the molecular formula C43H50N10O6 and a molecular weight of 802.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S)-3-[5-[2-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1R,3S)-3-[5-[2-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144773499
• Molecular Formula: C43H50N10O6
• Molecular Weight: 802.94 g/mol
• Exact Mass: 802.39
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S)-3-[5-[2-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C2CC2C[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CC7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccn4n3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H50N10O6/c1-21(2)36(48-42(56)58-5)40(54)52-32-14-26(32)16-34(52)38-44-19-30(46-38)24-9-7-23(8-10-24)29-18-28-13-25(11-12-51(28)50-29)31-20-45-39(47-31)35-17-27-15-33(27)53(35)41(55)37(22(3)4)49-43(57)59-6/h7-13,18-22,26-27,32-37H,14-17H2,1-6H3,(H,44,46)(H,45,47)(H,48,56)(H,49,57)/t26?,27?,32?,33-,34+,35+,36+,37+/m1/s1
• InChIKey: XHIPHRGTAAOIFA-NVIBFIIKSA-N
• XLogP: 5.87
• TPSA: 191.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.94
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1R,3S)-3-[5-[2-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1R,3S)-3-[5-[2-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144773499) is methyl N-[(2S)-1-[(1R,3S)-3-[5-[2-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(1R,3S)-3-[5-[2-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1R,3S)-3-[5-[2-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C2CC2C[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CC7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccn4n3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(1R,3S)-3-[5-[2-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XHIPHRGTAAOIFA-NVIBFIIKSA-N. The full InChI is InChI=1S/C43H50N10O6/c1-21(2)36(48-42(56)58-5)40(54)52-32-14-26(32)16-34(52)38-44-19-30(46-38)24-9-7-23(8-10-24)29-18-28-13-25(11-12-51(28)50-29)31-20-45-39(47-31)35-17-27-15-33(27)53(35)41(55)37(22(3)4)49-43(57)59-6/h7-13,18-22,26-27,32-37H,14-17H2,1-6H3,(H,44,46)(H,45,47)(H,48,56)(H,49,57)/t26?,27?,32?,33-,34+,35+,36+,37+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(1R,3S)-3-[5-[2-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(1R,3S)-3-[5-[2-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 802.94 g/mol, XLogP of 5.87, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,3S)-3-[5-[2-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144773499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).