methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate

C44H50N8O6 — CID 118508550

About methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 118508550) has the molecular formula C44H50N8O6 and a molecular weight of 786.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 118508550
• Molecular Formula: C44H50N8O6
• Molecular Weight: 786.93 g/mol
• Exact Mass: 786.39
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@H](NC(=O)OC)C(=O)N[C@@H](CC1CC1)c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](CC)NC(=O)OC)[nH]5)ccc4c3)cc2)[nH]1
• InChI: InChI=1S/C44H50N8O6/c1-5-32(50-43(55)57-3)41(53)49-34(17-24-7-8-24)39-45-22-35(47-39)26-11-9-25(10-12-26)27-13-14-29-19-30(16-15-28(29)18-27)36-23-46-40(48-36)38-21-31-20-37(31)52(38)42(54)33(6-2)51-44(56)58-4/h9-16,18-19,22-24,31-34,37-38H,5-8,17,20-21H2,1-4H3,(H,45,47)(H,46,48)(H,49,53)(H,50,55)(H,51,56)/t31-,32+,33+,34+,37-,38+/m1/s1
• InChIKey: NYZDELQRGIYUPG-VFKRFZOSSA-N
• XLogP: 7.18
• TPSA: 183.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.93
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate (CID 118508550) is methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-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-[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC)C(=O)N[C@@H](CC1CC1)c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](CC)NC(=O)OC)[nH]5)ccc4c3)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is NYZDELQRGIYUPG-VFKRFZOSSA-N. The full InChI is InChI=1S/C44H50N8O6/c1-5-32(50-43(55)57-3)41(53)49-34(17-24-7-8-24)39-45-22-35(47-39)26-11-9-25(10-12-26)27-13-14-29-19-30(16-15-28(29)18-27)36-23-46-40(48-36)38-21-31-20-37(31)52(38)42(54)33(6-2)51-44(56)58-4/h9-16,18-19,22-24,31-34,37-38H,5-8,17,20-21H2,1-4H3,(H,45,47)(H,46,48)(H,49,53)(H,50,55)(H,51,56)/t31-,32+,33+,34+,37-,38+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 786.93 g/mol, XLogP of 7.18, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118508550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).