methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate

C37H41F2N7O6 — CID 58490472

About methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate

methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate (PubChem CID 58490472) has the molecular formula C37H41F2N7O6 and a molecular weight of 717.77 g/mol. Its IUPAC name is methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate
• PubChem CID: 58490472
• Molecular Formula: C37H41F2N7O6
• Molecular Weight: 717.77 g/mol
• Exact Mass: 717.31
• IUPAC Name: methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate
• SMILES: COC(=O)C[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(F)c(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]4)cc3F)cc2)[nH]1
• InChI: InChI=1S/C37H41F2N7O6/c1-20(15-32(47)51-3)35(48)45-13-5-7-30(45)33-40-18-28(43-33)23-11-9-22(10-12-23)24-16-27(39)25(17-26(24)38)29-19-41-34(44-29)31-8-6-14-46(31)36(49)21(2)42-37(50)52-4/h9-12,16-21,30-31H,5-8,13-15H2,1-4H3,(H,40,43)(H,41,44)(H,42,50)/t20-,21+,30+,31+/m1/s1
• InChIKey: WOQXKPPILHZCGH-DSWXVVSDSA-N
• XLogP: 5.68
• TPSA: 162.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.77
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate?

The IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate (CID 58490472) is methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate.

What is the SMILES notation for methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate?

The canonical SMILES for methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate is COC(=O)C[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(F)c(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]4)cc3F)cc2)[nH]1.

What is the InChIKey of methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate?

The InChIKey is WOQXKPPILHZCGH-DSWXVVSDSA-N. The full InChI is InChI=1S/C37H41F2N7O6/c1-20(15-32(47)51-3)35(48)45-13-5-7-30(45)33-40-18-28(43-33)23-11-9-22(10-12-23)24-16-27(39)25(17-26(24)38)29-19-41-34(44-29)31-8-6-14-46(31)36(49)21(2)42-37(50)52-4/h9-12,16-21,30-31H,5-8,13-15H2,1-4H3,(H,40,43)(H,41,44)(H,42,50)/t20-,21+,30+,31+/m1/s1.

What are the key properties of methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate?

methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate has a molecular weight of 717.77 g/mol, XLogP of 5.68, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 58490472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).