methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-methoxy-1-oxobutan-2-yl]carbamate

C42H48Cl2N8O8 — CID 58519284

About methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 58519284) has the molecular formula C42H48Cl2N8O8 and a molecular weight of 863.80 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 58519284
• Molecular Formula: C42H48Cl2N8O8
• Molecular Weight: 863.80 g/mol
• Exact Mass: 862.30
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COCC[C@H](NC(=O)OC)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@H](CCOC)NC(=O)OC)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1
• InChI: InChI=1S/C42H48Cl2N8O8/c1-57-15-13-27(45-41(55)59-3)39(53)51-29-17-25(29)19-31(51)37-47-33(35(43)49-37)23-9-5-21(6-10-23)22-7-11-24(12-8-22)34-36(44)50-38(48-34)32-20-26-18-30(26)52(32)40(54)28(14-16-58-2)46-42(56)60-4/h5-12,25-32H,13-20H2,1-4H3,(H,45,55)(H,46,56)(H,47,49)(H,48,50)/t25-,26-,27+,28+,29-,30-,31+,32+/m1/s1
• InChIKey: IKCPKORONVHUEC-SBHPHKOISA-N
• XLogP: 6.29
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.80
LogP ≤ 5	6.29
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,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-methoxy-1-oxobutan-2-yl]carbamate (CID 58519284) is methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-methoxy-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-methoxy-1-oxobutan-2-yl]carbamate is COCC[C@H](NC(=O)OC)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@H](CCOC)NC(=O)OC)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1.

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

The InChIKey is IKCPKORONVHUEC-SBHPHKOISA-N. The full InChI is InChI=1S/C42H48Cl2N8O8/c1-57-15-13-27(45-41(55)59-3)39(53)51-29-17-25(29)19-31(51)37-47-33(35(43)49-37)23-9-5-21(6-10-23)22-7-11-24(12-8-22)34-36(44)50-38(48-34)32-20-26-18-30(26)52(32)40(54)28(14-16-58-2)46-42(56)60-4/h5-12,25-32H,13-20H2,1-4H3,(H,45,55)(H,46,56)(H,47,49)(H,48,50)/t25-,26-,27+,28+,29-,30-,31+,32+/m1/s1.

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

methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 863.80 g/mol, XLogP of 6.29, 15 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,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58519284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).