methyl N-[(2S)-1-[(2S)-2-[5-bromo-4-[4-[(2S,5S)-5-[4-[5-bromo-2-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H67Br2N9O6 — CID 87319976

About methyl N-[(2S)-1-[(2S)-2-[5-bromo-4-[4-[(2S,5S)-5-[4-[5-bromo-2-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-bromo-4-[4-[(2S,5S)-5-[4-[5-bromo-2-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 87319976) has the molecular formula C54H67Br2N9O6 and a molecular weight of 1097.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-bromo-4-[4-[(2S,5S)-5-[4-[5-bromo-2-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-bromo-4-[4-[(2S,5S)-5-[4-[5-bromo-2-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 87319976
• Molecular Formula: C54H67Br2N9O6
• Molecular Weight: 1097.99 g/mol
• Exact Mass: 1095.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-bromo-4-[4-[(2S,5S)-5-[4-[5-bromo-2-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CNC(=O)O[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc([C@@H]3CC[C@@H](c4ccc(-c5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5Br)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)c(Br)[nH]1)C(C)C
• InChI: InChI=1S/C54H67Br2N9O6/c1-30(2)42(60-53(69)70-9)50(66)63-28-10-12-40(63)48-58-43(46(55)61-48)34-18-14-32(15-19-34)38-26-27-39(65(38)37-24-22-36(23-25-37)54(5,6)7)33-16-20-35(21-17-33)44-47(56)62-49(59-44)41-13-11-29-64(41)51(67)45(31(3)4)71-52(68)57-8/h14-25,30-31,38-42,45H,10-13,26-29H2,1-9H3,(H,57,68)(H,58,61)(H,59,62)(H,60,69)/t38-,39-,40-,41-,42-,45-/m0/s1
• InChIKey: VOWRMQMYKRHXST-CPVMABBYSA-N
• XLogP: 11.46
• TPSA: 177.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1097.99
LogP ≤ 5	11.46
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-bromo-4-[4-[(2S,5S)-5-[4-[5-bromo-2-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-bromo-4-[4-[(2S,5S)-5-[4-[5-bromo-2-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 87319976) is methyl N-[(2S)-1-[(2S)-2-[5-bromo-4-[4-[(2S,5S)-5-[4-[5-bromo-2-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-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-bromo-4-[4-[(2S,5S)-5-[4-[5-bromo-2-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-bromo-4-[4-[(2S,5S)-5-[4-[5-bromo-2-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CNC(=O)O[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc([C@@H]3CC[C@@H](c4ccc(-c5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5Br)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)c(Br)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-bromo-4-[4-[(2S,5S)-5-[4-[5-bromo-2-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VOWRMQMYKRHXST-CPVMABBYSA-N. The full InChI is InChI=1S/C54H67Br2N9O6/c1-30(2)42(60-53(69)70-9)50(66)63-28-10-12-40(63)48-58-43(46(55)61-48)34-18-14-32(15-19-34)38-26-27-39(65(38)37-24-22-36(23-25-37)54(5,6)7)33-16-20-35(21-17-33)44-47(56)62-49(59-44)41-13-11-29-64(41)51(67)45(31(3)4)71-52(68)57-8/h14-25,30-31,38-42,45H,10-13,26-29H2,1-9H3,(H,57,68)(H,58,61)(H,59,62)(H,60,69)/t38-,39-,40-,41-,42-,45-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-bromo-4-[4-[(2S,5S)-5-[4-[5-bromo-2-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-bromo-4-[4-[(2S,5S)-5-[4-[5-bromo-2-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1097.99 g/mol, XLogP of 11.46, 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-[5-bromo-4-[4-[(2S,5S)-5-[4-[5-bromo-2-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 87319976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).