methyl (3S)-3-cyclopropyl-4-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate

C41H47F2N7O6 — CID 58490534

About methyl (3S)-3-cyclopropyl-4-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate

methyl (3S)-3-cyclopropyl-4-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 58490534) has the molecular formula C41H47F2N7O6 and a molecular weight of 771.87 g/mol. Its IUPAC name is methyl (3S)-3-cyclopropyl-4-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-cyclopropyl-4-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate
• PubChem CID: 58490534
• Molecular Formula: C41H47F2N7O6
• Molecular Weight: 771.87 g/mol
• Exact Mass: 771.36
• IUPAC Name: methyl (3S)-3-cyclopropyl-4-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c(F)c3)cc2F)[nH]1)C1CC1
• InChI: InChI=1S/C41H47F2N7O6/c1-22(2)36(48-41(54)56-4)40(53)50-16-6-8-34(50)38-45-21-32(47-38)27-14-12-25(18-30(27)43)24-11-13-26(29(42)17-24)31-20-44-37(46-31)33-7-5-15-49(33)39(52)28(23-9-10-23)19-35(51)55-3/h11-14,17-18,20-23,28,33-34,36H,5-10,15-16,19H2,1-4H3,(H,44,46)(H,45,47)(H,48,54)/t28-,33-,34-,36-/m0/s1
• InChIKey: RMTPNGPZQDTOCB-UKCDABODSA-N
• XLogP: 6.71
• TPSA: 162.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.87
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-cyclopropyl-4-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate?

The IUPAC name of methyl (3S)-3-cyclopropyl-4-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate (CID 58490534) is methyl (3S)-3-cyclopropyl-4-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate.

What is the SMILES notation for methyl (3S)-3-cyclopropyl-4-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate?

The canonical SMILES for methyl (3S)-3-cyclopropyl-4-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c(F)c3)cc2F)[nH]1)C1CC1.

What is the InChIKey of methyl (3S)-3-cyclopropyl-4-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate?

The InChIKey is RMTPNGPZQDTOCB-UKCDABODSA-N. The full InChI is InChI=1S/C41H47F2N7O6/c1-22(2)36(48-41(54)56-4)40(53)50-16-6-8-34(50)38-45-21-32(47-38)27-14-12-25(18-30(27)43)24-11-13-26(29(42)17-24)31-20-44-37(46-31)33-7-5-15-49(33)39(52)28(23-9-10-23)19-35(51)55-3/h11-14,17-18,20-23,28,33-34,36H,5-10,15-16,19H2,1-4H3,(H,44,46)(H,45,47)(H,48,54)/t28-,33-,34-,36-/m0/s1.

What are the key properties of methyl (3S)-3-cyclopropyl-4-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate?

methyl (3S)-3-cyclopropyl-4-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 771.87 g/mol, XLogP of 6.71, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-cyclopropyl-4-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 58490534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).