methyl N-[(2S)-1-[(2S)-2-[[4-[3-bromo-4-tert-butyl-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H61BrFN7O8 — CID 59616776

About methyl N-[(2S)-1-[(2S)-2-[[4-[3-bromo-4-tert-butyl-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[4-[3-bromo-4-tert-butyl-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59616776) has the molecular formula C50H61BrFN7O8 and a molecular weight of 986.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[4-[3-bromo-4-tert-butyl-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[4-[3-bromo-4-tert-butyl-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59616776
• Molecular Formula: C50H61BrFN7O8
• Molecular Weight: 986.98 g/mol
• Exact Mass: 985.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[4-[3-bromo-4-tert-butyl-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2c(Br)c(C(C)(C)C)c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)n2-c2ccc(F)cc2)cc1)C(C)C
• InChI: InChI=1S/C50H61BrFN7O8/c1-28(2)40(55-48(64)66-8)46(62)57-26-10-12-36(57)44(60)53-33-20-14-30(15-21-33)42-38(50(5,6)7)39(51)43(59(42)35-24-18-32(52)19-25-35)31-16-22-34(23-17-31)54-45(61)37-13-11-27-58(37)47(63)41(29(3)4)56-49(65)67-9/h14-25,28-29,36-37,40-41H,10-13,26-27H2,1-9H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65)/t36-,37-,40-,41-/m0/s1
• InChIKey: BZRZKOLAYMMFJG-INYRUHCESA-N
• XLogP: 8.63
• TPSA: 180.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.98
LogP ≤ 5	8.63
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-[3-bromo-4-tert-butyl-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[3-bromo-4-tert-butyl-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59616776) is methyl N-[(2S)-1-[(2S)-2-[[4-[3-bromo-4-tert-butyl-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[4-[3-bromo-4-tert-butyl-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2c(Br)c(C(C)(C)C)c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)n2-c2ccc(F)cc2)cc1)C(C)C.

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

The InChIKey is BZRZKOLAYMMFJG-INYRUHCESA-N. The full InChI is InChI=1S/C50H61BrFN7O8/c1-28(2)40(55-48(64)66-8)46(62)57-26-10-12-36(57)44(60)53-33-20-14-30(15-21-33)42-38(50(5,6)7)39(51)43(59(42)35-24-18-32(52)19-25-35)31-16-22-34(23-17-31)54-45(61)37-13-11-27-58(37)47(63)41(29(3)4)56-49(65)67-9/h14-25,28-29,36-37,40-41H,10-13,26-27H2,1-9H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65)/t36-,37-,40-,41-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[[4-[3-bromo-4-tert-butyl-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 986.98 g/mol, XLogP of 8.63, 13 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-[3-bromo-4-tert-butyl-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59616776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).