methyl N-[(2S,3R)-3-methoxy-1-[(1S,2S,4S,6S)-4-[5-[4-[6-[2-[(1R,3S,5S,6R)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-1-oxobutan-2-yl]carbamate

C48H54N8O8 — CID 131967320

About methyl N-[(2S,3R)-3-methoxy-1-[(1S,2S,4S,6S)-4-[5-[4-[6-[2-[(1R,3S,5S,6R)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-3-methoxy-1-[(1S,2S,4S,6S)-4-[5-[4-[6-[2-[(1R,3S,5S,6R)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 131967320) has the molecular formula C48H54N8O8 and a molecular weight of 871.01 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-[(1S,2S,4S,6S)-4-[5-[4-[6-[2-[(1R,3S,5S,6R)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-methoxy-1-[(1S,2S,4S,6S)-4-[5-[4-[6-[2-[(1R,3S,5S,6R)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 131967320
• Molecular Formula: C48H54N8O8
• Molecular Weight: 871.01 g/mol
• Exact Mass: 870.41
• IUPAC Name: methyl N-[(2S,3R)-3-methoxy-1-[(1S,2S,4S,6S)-4-[5-[4-[6-[2-[(1R,3S,5S,6R)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C(c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7C[C@H]8[C@@H](C)[C@H]8N7C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]6)ccc5c4)cc3)[nH]2)C2[C@@H]3[C@H]1[C@]23C)[C@@H](C)OC
• InChI: InChI=1S/C48H54N8O8/c1-22-31-19-34(55(39(22)31)44(57)37(23(2)61-5)53-46(59)63-7)42-49-21-33(51-42)30-16-15-28-17-27(13-14-29(28)18-30)25-9-11-26(12-10-25)32-20-50-43(52-32)40-35-36-41(48(35,36)4)56(40)45(58)38(24(3)62-6)54-47(60)64-8/h9-18,20-24,31,34-41H,19H2,1-8H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t22-,23-,24-,31+,34+,35?,36-,37+,38+,39-,40?,41+,48-/m1/s1
• InChIKey: JQSQPIQZWBPXQL-CFDPFUPNSA-N
• XLogP: 6.23
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.01
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-[(1S,2S,4S,6S)-4-[5-[4-[6-[2-[(1R,3S,5S,6R)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-[(1S,2S,4S,6S)-4-[5-[4-[6-[2-[(1R,3S,5S,6R)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-1-oxobutan-2-yl]carbamate (CID 131967320) is methyl N-[(2S,3R)-3-methoxy-1-[(1S,2S,4S,6S)-4-[5-[4-[6-[2-[(1R,3S,5S,6R)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-3-methoxy-1-[(1S,2S,4S,6S)-4-[5-[4-[6-[2-[(1R,3S,5S,6R)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-3-methoxy-1-[(1S,2S,4S,6S)-4-[5-[4-[6-[2-[(1R,3S,5S,6R)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C(c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7C[C@H]8[C@@H](C)[C@H]8N7C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]6)ccc5c4)cc3)[nH]2)C2[C@@H]3[C@H]1[C@]23C)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-3-methoxy-1-[(1S,2S,4S,6S)-4-[5-[4-[6-[2-[(1R,3S,5S,6R)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is JQSQPIQZWBPXQL-CFDPFUPNSA-N. The full InChI is InChI=1S/C48H54N8O8/c1-22-31-19-34(55(39(22)31)44(57)37(23(2)61-5)53-46(59)63-7)42-49-21-33(51-42)30-16-15-28-17-27(13-14-29(28)18-30)25-9-11-26(12-10-25)32-20-50-43(52-32)40-35-36-41(48(35,36)4)56(40)45(58)38(24(3)62-6)54-47(60)64-8/h9-18,20-24,31,34-41H,19H2,1-8H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t22-,23-,24-,31+,34+,35?,36-,37+,38+,39-,40?,41+,48-/m1/s1.

What are the key properties of methyl N-[(2S,3R)-3-methoxy-1-[(1S,2S,4S,6S)-4-[5-[4-[6-[2-[(1R,3S,5S,6R)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-3-methoxy-1-[(1S,2S,4S,6S)-4-[5-[4-[6-[2-[(1R,3S,5S,6R)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 871.01 g/mol, XLogP of 6.23, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-methoxy-1-[(1S,2S,4S,6S)-4-[5-[4-[6-[2-[(1R,3S,5S,6R)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 131967320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).