methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6,7-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H58FN9O6 — CID 146963568

About methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6,7-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6,7-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 146963568) has the molecular formula C46H58FN9O6 and a molecular weight of 852.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6,7-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6,7-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 146963568
• Molecular Formula: C46H58FN9O6
• Molecular Weight: 852.02 g/mol
• Exact Mass: 851.45
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6,7-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc([C@H]3CC[C@H](C4=Cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5CC4)N3c3ccc(F)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C46H58FN9O6/c1-25(2)39(52-45(59)61-5)43(57)54-21-7-9-37(54)41-48-31-17-11-27(23-33(31)50-41)35-19-20-36(56(35)30-15-13-29(47)14-16-30)28-12-18-32-34(24-28)51-42(49-32)38-10-8-22-55(38)44(58)40(26(3)4)53-46(60)62-6/h11,13-17,23-26,35-40H,7-10,12,18-22H2,1-6H3,(H,48,50)(H,49,51)(H,52,59)(H,53,60)/t35-,36-,37?,38+,39+,40+/m1/s1
• InChIKey: ALBFXQZUSKRFMW-WWZCXFSASA-N
• XLogP: 7.25
• TPSA: 177.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.02
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6,7-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6,7-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 146963568) is methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6,7-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6,7-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6,7-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc([C@H]3CC[C@H](C4=Cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5CC4)N3c3ccc(F)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6,7-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ALBFXQZUSKRFMW-WWZCXFSASA-N. The full InChI is InChI=1S/C46H58FN9O6/c1-25(2)39(52-45(59)61-5)43(57)54-21-7-9-37(54)41-48-31-17-11-27(23-33(31)50-41)35-19-20-36(56(35)30-15-13-29(47)14-16-30)28-12-18-32-34(24-28)51-42(49-32)38-10-8-22-55(38)44(58)40(26(3)4)53-46(60)62-6/h11,13-17,23-26,35-40H,7-10,12,18-22H2,1-6H3,(H,48,50)(H,49,51)(H,52,59)(H,53,60)/t35-,36-,37?,38+,39+,40+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6,7-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6,7-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 852.02 g/mol, XLogP of 7.25, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6,7-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146963568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).