methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[4-[5-chloro-2-[(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]-2,3-dimethylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate

C43H53ClN8O8 — CID 163529884

About methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[4-[5-chloro-2-[(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]-2,3-dimethylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[4-[5-chloro-2-[(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]-2,3-dimethylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 163529884) has the molecular formula C43H53ClN8O8 and a molecular weight of 845.40 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[4-[5-chloro-2-[(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]-2,3-dimethylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[4-[5-chloro-2-[(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]-2,3-dimethylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 163529884
• Molecular Formula: C43H53ClN8O8
• Molecular Weight: 845.40 g/mol
• Exact Mass: 844.37
• IUPAC Name: methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[4-[5-chloro-2-[(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]-2,3-dimethylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COCC[C@H](NC(=O)OC)C(=O)N1C2C[C@@H]2C[C@H]1c1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](C)[C@@H](C)N5C(=O)[C@H](CCOC)NC(=O)OC)[nH]4)cc3)cc2)c(Cl)[nH]1
• InChI: InChI=1S/C43H53ClN8O8/c1-23-19-34(51(24(23)2)40(53)30(15-17-57-3)47-42(55)59-5)38-45-22-32(46-38)27-11-7-25(8-12-27)26-9-13-28(14-10-26)36-37(44)50-39(49-36)35-21-29-20-33(29)52(35)41(54)31(16-18-58-4)48-43(56)60-6/h7-14,22-24,29-31,33-35H,15-21H2,1-6H3,(H,45,46)(H,47,55)(H,48,56)(H,49,50)/t23-,24-,29-,30+,31+,33?,34+,35+/m1/s1
• InChIKey: DSAKQIKWJCHIOK-VHDUKHEWSA-N
• XLogP: 6.27
• 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	845.40
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[4-[5-chloro-2-[(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]-2,3-dimethylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate (CID 163529884) is methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[4-[5-chloro-2-[(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]-2,3-dimethylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[4-[5-chloro-2-[(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]-2,3-dimethylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate is COCC[C@H](NC(=O)OC)C(=O)N1C2C[C@@H]2C[C@H]1c1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](C)[C@@H](C)N5C(=O)[C@H](CCOC)NC(=O)OC)[nH]4)cc3)cc2)c(Cl)[nH]1.

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

The InChIKey is DSAKQIKWJCHIOK-VHDUKHEWSA-N. The full InChI is InChI=1S/C43H53ClN8O8/c1-23-19-34(51(24(23)2)40(53)30(15-17-57-3)47-42(55)59-5)38-45-22-32(46-38)27-11-7-25(8-12-27)26-9-13-28(14-10-26)36-37(44)50-39(49-36)35-21-29-20-33(29)52(35)41(54)31(16-18-58-4)48-43(56)60-6/h7-14,22-24,29-31,33-35H,15-21H2,1-6H3,(H,45,46)(H,47,55)(H,48,56)(H,49,50)/t23-,24-,29-,30+,31+,33?,34+,35+/m1/s1.

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

methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[4-[5-chloro-2-[(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]-2,3-dimethylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 845.40 g/mol, XLogP of 6.27, 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-[(2R,3R,5S)-5-[5-[4-[4-[5-chloro-2-[(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]-2,3-dimethylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163529884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).