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

C48H60FN9O8 — CID 58226723

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

methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58226723) has the molecular formula C48H60FN9O8 and a molecular weight of 910.06 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58226723
• Molecular Formula: C48H60FN9O8
• Molecular Weight: 910.06 g/mol
• Exact Mass: 909.45
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](OC)C[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6C[C@H](OC)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(F)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C48H60FN9O8/c1-25(2)41(54-47(61)65-7)45(59)56-23-31(63-5)21-39(56)43-50-33-15-9-27(19-35(33)52-43)37-17-18-38(58(37)30-13-11-29(49)12-14-30)28-10-16-34-36(20-28)53-44(51-34)40-22-32(64-6)24-57(40)46(60)42(26(3)4)55-48(62)66-8/h9-16,19-20,25-26,31-32,37-42H,17-18,21-24H2,1-8H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t31-,32-,37+,38+,39-,40-,41-,42-/m0/s1
• InChIKey: NRQZXCZLTVGBIV-VMLBVEHOSA-N
• XLogP: 7.00
• TPSA: 196.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.06
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58226723) is methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](OC)C[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6C[C@H](OC)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(F)cc3)cc2[nH]1)C(C)C.

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

The InChIKey is NRQZXCZLTVGBIV-VMLBVEHOSA-N. The full InChI is InChI=1S/C48H60FN9O8/c1-25(2)41(54-47(61)65-7)45(59)56-23-31(63-5)21-39(56)43-50-33-15-9-27(19-35(33)52-43)37-17-18-38(58(37)30-13-11-29(49)12-14-30)28-10-16-34-36(20-28)53-44(51-34)40-22-32(64-6)24-57(40)46(60)42(26(3)4)55-48(62)66-8/h9-16,19-20,25-26,31-32,37-42H,17-18,21-24H2,1-8H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t31-,32-,37+,38+,39-,40-,41-,42-/m0/s1.

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

methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 910.06 g/mol, XLogP of 7.00, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58226723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).