methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2S)-2-(methylcarbamoylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(1R,3S,5R)-3-[7-[2-[(1R,3S,5R)-2-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate

C97H109FN18O11 — CID 158680443

About methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2S)-2-(methylcarbamoylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(1R,3S,5R)-3-[7-[2-[(1R,3S,5R)-2-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate

methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2S)-2-(methylcarbamoylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(1R,3S,5R)-3-[7-[2-[(1R,3S,5R)-2-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 158680443) has the molecular formula C97H109FN18O11 and a molecular weight of 1722.05 g/mol. Its IUPAC name is methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2S)-2-(methylcarbamoylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(1R,3S,5R)-3-[7-[2-[(1R,3S,5R)-2-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2S)-2-(methylcarbamoylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(1R,3S,5R)-3-[7-[2-[(1R,3S,5R)-2-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 158680443
• Molecular Formula: C97H109FN18O11
• Molecular Weight: 1722.05 g/mol
• Exact Mass: 1720.85
• IUPAC Name: methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2S)-2-(methylcarbamoylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(1R,3S,5R)-3-[7-[2-[(1R,3S,5R)-2-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate
• SMILES: C.C.CNC(=O)N[C@@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7C[C@H]8C[C@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)ccc32)[nH]1)c1ccccc1.CNC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c(F)c4)ccc32)[nH]1)C1CCOCC1
• InChI: InChI=1S/C49H49N9O5.C46H52FN9O6.2CH4/c1-24(2)40(56-49(62)63-4)46(59)57-36-20-30(36)22-38(57)44-51-34-16-12-28-18-26(10-14-32(28)42(34)53-44)27-11-15-33-29(19-27)13-17-35-43(33)54-45(52-35)39-23-31-21-37(31)58(39)47(60)41(55-48(61)50-3)25-8-6-5-7-9-25;1-22(2)38(54-46(60)61-4)43(57)55-34-17-27(34)19-36(55)41-49-21-33(51-41)30-9-6-25(16-31(30)47)24-5-8-29-26(15-24)7-10-32-40(29)52-42(50-32)37-20-28-18-35(28)56(37)44(58)39(53-45(59)48-3)23-11-13-62-14-12-23;;/h5-19,24,30-31,36-41H,20-23H2,1-4H3,(H,51,53)(H,52,54)(H,56,62)(H2,50,55,61);5-10,15-16,21-23,27-28,34-39H,11-14,17-20H2,1-4H3,(H,49,51)(H,50,52)(H,54,60)(H2,48,53,59);2*1H4/t30-,31-,36-,37-,38+,39+,40+,41-;27-,28-,34-,35-,36+,37+,38+,39+;;/m11../s1
• InChIKey: IFBCNWLYERRBOW-PUFDSBGWSA-N
• XLogP: 15.40
• TPSA: 364.11 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1722.05
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2S)-2-(methylcarbamoylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(1R,3S,5R)-3-[7-[2-[(1R,3S,5R)-2-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2S)-2-(methylcarbamoylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(1R,3S,5R)-3-[7-[2-[(1R,3S,5R)-2-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate (CID 158680443) is methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2S)-2-(methylcarbamoylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(1R,3S,5R)-3-[7-[2-[(1R,3S,5R)-2-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2S)-2-(methylcarbamoylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(1R,3S,5R)-3-[7-[2-[(1R,3S,5R)-2-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2S)-2-(methylcarbamoylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(1R,3S,5R)-3-[7-[2-[(1R,3S,5R)-2-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate is C.C.CNC(=O)N[C@@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7C[C@H]8C[C@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)ccc32)[nH]1)c1ccccc1.CNC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c(F)c4)ccc32)[nH]1)C1CCOCC1.

What is the InChIKey of methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2S)-2-(methylcarbamoylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(1R,3S,5R)-3-[7-[2-[(1R,3S,5R)-2-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is IFBCNWLYERRBOW-PUFDSBGWSA-N. The full InChI is InChI=1S/C49H49N9O5.C46H52FN9O6.2CH4/c1-24(2)40(56-49(62)63-4)46(59)57-36-20-30(36)22-38(57)44-51-34-16-12-28-18-26(10-14-32(28)42(34)53-44)27-11-15-33-29(19-27)13-17-35-43(33)54-45(52-35)39-23-31-21-37(31)58(39)47(60)41(55-48(61)50-3)25-8-6-5-7-9-25;1-22(2)38(54-46(60)61-4)43(57)55-34-17-27(34)19-36(55)41-49-21-33(51-41)30-9-6-25(16-31(30)47)24-5-8-29-26(15-24)7-10-32-40(29)52-42(50-32)37-20-28-18-35(28)56(37)44(58)39(53-45(59)48-3)23-11-13-62-14-12-23;;/h5-19,24,30-31,36-41H,20-23H2,1-4H3,(H,51,53)(H,52,54)(H,56,62)(H2,50,55,61);5-10,15-16,21-23,27-28,34-39H,11-14,17-20H2,1-4H3,(H,49,51)(H,50,52)(H,54,60)(H2,48,53,59);2*1H4/t30-,31-,36-,37-,38+,39+,40+,41-;27-,28-,34-,35-,36+,37+,38+,39+;;/m11../s1.

What are the key properties of methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2S)-2-(methylcarbamoylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(1R,3S,5R)-3-[7-[2-[(1R,3S,5R)-2-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate?

methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2S)-2-(methylcarbamoylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(1R,3S,5R)-3-[7-[2-[(1R,3S,5R)-2-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 1722.05 g/mol, XLogP of 15.40, 19 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2S)-2-(methylcarbamoylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(1R,3S,5R)-3-[7-[2-[(1R,3S,5R)-2-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158680443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).