methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C48H58FN7O8 — CID 70814777

About methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70814777) has the molecular formula C48H58FN7O8 and a molecular weight of 880.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70814777
• Molecular Formula: C48H58FN7O8
• Molecular Weight: 880.03 g/mol
• Exact Mass: 879.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc3)n2-c2ccc(F)cc2)cc1)C(C)(C)C
• InChI: InChI=1S/C48H58FN7O8/c1-47(2,3)39(52-45(61)63-7)43(59)54-27-9-11-37(54)41(57)50-32-19-13-29(14-20-32)35-25-26-36(56(35)34-23-17-31(49)18-24-34)30-15-21-33(22-16-30)51-42(58)38-12-10-28-55(38)44(60)40(48(4,5)6)53-46(62)64-8/h13-26,37-40H,9-12,27-28H2,1-8H3,(H,50,57)(H,51,58)(H,52,61)(H,53,62)/t37-,38-,39+,40+/m0/s1
• InChIKey: NHWIKOKHWMSVFP-JPYDVTDNSA-N
• XLogP: 7.35
• TPSA: 180.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.03
LogP ≤ 5	7.35
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-[[4-[1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70814777) is methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc3)n2-c2ccc(F)cc2)cc1)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NHWIKOKHWMSVFP-JPYDVTDNSA-N. The full InChI is InChI=1S/C48H58FN7O8/c1-47(2,3)39(52-45(61)63-7)43(59)54-27-9-11-37(54)41(57)50-32-19-13-29(14-20-32)35-25-26-36(56(35)34-23-17-31(49)18-24-34)30-15-21-33(22-16-30)51-42(58)38-12-10-28-55(38)44(60)40(48(4,5)6)53-46(62)64-8/h13-26,37-40H,9-12,27-28H2,1-8H3,(H,50,57)(H,51,58)(H,52,61)(H,53,62)/t37-,38-,39+,40+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 880.03 g/mol, XLogP of 7.35, 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-[[4-[1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70814777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).