methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C52H64FN9O6 — CID 88993675

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 88993675) has the molecular formula C52H64FN9O6 and a molecular weight of 930.14 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 88993675
• Molecular Formula: C52H64FN9O6
• Molecular Weight: 930.14 g/mol
• Exact Mass: 929.50
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CCC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[nH]5)cc4)N3c3ccc(F)cc3)cc2)[nH]1)C(C)(C)C
• InChI: InChI=1S/C52H64FN9O6/c1-51(2,3)43(58-49(65)67-7)47(63)60-27-9-11-41(60)45-54-29-37(56-45)31-13-17-33(18-14-31)39-25-26-40(62(39)36-23-21-35(53)22-24-36)34-19-15-32(16-20-34)38-30-55-46(57-38)42-12-10-28-61(42)48(64)44(52(4,5)6)59-50(66)68-8/h13-24,29-30,39-44H,9-12,25-28H2,1-8H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)/t39?,40?,41-,42-,43+,44+/m0/s1
• InChIKey: JPTGLPXLSAYVFC-WZNOKCQASA-N
• XLogP: 9.56
• TPSA: 177.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.14
LogP ≤ 5	9.56
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-[4-[1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 88993675) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CCC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[nH]5)cc4)N3c3ccc(F)cc3)cc2)[nH]1)C(C)(C)C.

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

The InChIKey is JPTGLPXLSAYVFC-WZNOKCQASA-N. The full InChI is InChI=1S/C52H64FN9O6/c1-51(2,3)43(58-49(65)67-7)47(63)60-27-9-11-41(60)45-54-29-37(56-45)31-13-17-33(18-14-31)39-25-26-40(62(39)36-23-21-35(53)22-24-36)34-19-15-32(16-20-34)38-30-55-46(57-38)42-12-10-28-61(42)48(64)44(52(4,5)6)59-50(66)68-8/h13-24,29-30,39-44H,9-12,25-28H2,1-8H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)/t39?,40?,41-,42-,43+,44+/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 930.14 g/mol, XLogP of 9.56, 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-[4-[1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 88993675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).