methyl N-[1-[(2S)-2-[5-[6-[2-[(3aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C40H47N7O4 — CID 144539517

About methyl N-[1-[(2S)-2-[5-[6-[2-[(3aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[6-[2-[(3aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 144539517) has the molecular formula C40H47N7O4 and a molecular weight of 689.86 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[6-[2-[(3aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[6-[2-[(3aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 144539517
• Molecular Formula: C40H47N7O4
• Molecular Weight: 689.86 g/mol
• Exact Mass: 689.37
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[6-[2-[(3aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C2CCCC2C[C@H]1c1ncc(-c2ccc3c(c2)-c2ccc(-c4cnc(C5C[C@@H]6CCCC6N5C)[nH]4)cc2-3)[nH]1)C(C)OC
• InChI: InChI=1S/C40H47N7O4/c1-21(50-3)36(45-40(49)51-4)39(48)47-33-10-6-8-25(33)18-35(47)38-42-20-31(44-38)23-12-14-27-28-15-22(11-13-26(28)29(27)16-23)30-19-41-37(43-30)34-17-24-7-5-9-32(24)46(34)2/h11-16,19-21,24-25,32-36H,5-10,17-18H2,1-4H3,(H,41,43)(H,42,44)(H,45,49)/t21?,24-,25?,32?,33?,34?,35-,36?/m0/s1
• InChIKey: MHMJQVQUQARZFD-AQEJLDFXSA-N
• XLogP: 6.86
• TPSA: 128.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.86
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[6-[2-[(3aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[6-[2-[(3aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 144539517) is methyl N-[1-[(2S)-2-[5-[6-[2-[(3aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[6-[2-[(3aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[6-[2-[(3aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C2CCCC2C[C@H]1c1ncc(-c2ccc3c(c2)-c2ccc(-c4cnc(C5C[C@@H]6CCCC6N5C)[nH]4)cc2-3)[nH]1)C(C)OC.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[6-[2-[(3aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is MHMJQVQUQARZFD-AQEJLDFXSA-N. The full InChI is InChI=1S/C40H47N7O4/c1-21(50-3)36(45-40(49)51-4)39(48)47-33-10-6-8-25(33)18-35(47)38-42-20-31(44-38)23-12-14-27-28-15-22(11-13-26(28)29(27)16-23)30-19-41-37(43-30)34-17-24-7-5-9-32(24)46(34)2/h11-16,19-21,24-25,32-36H,5-10,17-18H2,1-4H3,(H,41,43)(H,42,44)(H,45,49)/t21?,24-,25?,32?,33?,34?,35-,36?/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[6-[2-[(3aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[6-[2-[(3aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 689.86 g/mol, XLogP of 6.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[6-[2-[(3aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144539517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).