methyl N-[1-[(2S)-2-[5-[7-[2-[(1S,5R,7S)-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H54N8O7 — CID 146518118

About methyl N-[1-[(2S)-2-[5-[7-[2-[(1S,5R,7S)-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[7-[2-[(1S,5R,7S)-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 146518118) has the molecular formula C48H54N8O7 and a molecular weight of 855.01 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[7-[2-[(1S,5R,7S)-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[7-[2-[(1S,5R,7S)-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 146518118
• Molecular Formula: C48H54N8O7
• Molecular Weight: 855.01 g/mol
• Exact Mass: 854.41
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[7-[2-[(1S,5R,7S)-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(=O)c2cc(-c4ccc5nc([C@@H]6[C@H]7CCC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C
• InChI: InChI=1S/C48H54N8O7/c1-24(2)39(53-47(60)62-5)45(58)55-18-8-11-38(55)43-49-23-37(52-43)28-13-16-32-31-15-12-26(20-33(31)42(57)34(32)21-28)27-14-17-35-36(22-27)51-44(50-35)41-29-9-7-10-30(19-29)56(41)46(59)40(25(3)4)54-48(61)63-6/h12-17,20-25,29-30,38-41H,7-11,18-19H2,1-6H3,(H,49,52)(H,50,51)(H,53,60)(H,54,61)/t29-,30+,38-,39?,40-,41-/m0/s1
• InChIKey: FRFMNQOWEFALMN-GLLHRSROSA-N
• XLogP: 7.70
• TPSA: 191.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.01
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[7-[2-[(1S,5R,7S)-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[7-[2-[(1S,5R,7S)-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 146518118) is methyl N-[1-[(2S)-2-[5-[7-[2-[(1S,5R,7S)-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[7-[2-[(1S,5R,7S)-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[7-[2-[(1S,5R,7S)-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(=O)c2cc(-c4ccc5nc([C@@H]6[C@H]7CCC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[7-[2-[(1S,5R,7S)-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FRFMNQOWEFALMN-GLLHRSROSA-N. The full InChI is InChI=1S/C48H54N8O7/c1-24(2)39(53-47(60)62-5)45(58)55-18-8-11-38(55)43-49-23-37(52-43)28-13-16-32-31-15-12-26(20-33(31)42(57)34(32)21-28)27-14-17-35-36(22-27)51-44(50-35)41-29-9-7-10-30(19-29)56(41)46(59)40(25(3)4)54-48(61)63-6/h12-17,20-25,29-30,38-41H,7-11,18-19H2,1-6H3,(H,49,52)(H,50,51)(H,53,60)(H,54,61)/t29-,30+,38-,39?,40-,41-/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[7-[2-[(1S,5R,7S)-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[7-[2-[(1S,5R,7S)-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 855.01 g/mol, XLogP of 7.70, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[7-[2-[(1S,5R,7S)-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146518118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).