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

C35H43N7O6 — CID 58516267

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

methyl (3R)-4-[(2S)-2-[5-[(E)-2-[4-[(E)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate (PubChem CID 58516267) has the molecular formula C35H43N7O6 and a molecular weight of 657.77 g/mol. Its IUPAC name is methyl (3R)-4-[(2S)-2-[5-[(E)-2-[4-[(E)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3R)-4-[(2S)-2-[5-[(E)-2-[4-[(E)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate
• PubChem CID: 58516267
• Molecular Formula: C35H43N7O6
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.33
• IUPAC Name: methyl (3R)-4-[(2S)-2-[5-[(E)-2-[4-[(E)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate
• SMILES: COC(=O)C[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(/C=C/c2ccc(/C=C/c3cnc([C@@H]4CCCN4C(=O)[C@H](C)NC(=O)OC)[nH]3)cc2)[nH]1
• InChI: InChI=1S/C35H43N7O6/c1-22(19-30(43)47-3)33(44)41-17-5-7-28(41)31-36-20-26(39-31)15-13-24-9-11-25(12-10-24)14-16-27-21-37-32(40-27)29-8-6-18-42(29)34(45)23(2)38-35(46)48-4/h9-16,20-23,28-29H,5-8,17-19H2,1-4H3,(H,36,39)(H,37,40)(H,38,46)/b15-13+,16-14+/t22-,23+,28+,29+/m1/s1
• InChIKey: AFCZHIYPKWKDMR-LZPWHVLXSA-N
• XLogP: 4.74
• TPSA: 162.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	4.74
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-[(E)-2-[4-[(E)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate?

The IUPAC name of methyl (3R)-4-[(2S)-2-[5-[(E)-2-[4-[(E)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate (CID 58516267) is methyl (3R)-4-[(2S)-2-[5-[(E)-2-[4-[(E)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate.

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

The canonical SMILES for methyl (3R)-4-[(2S)-2-[5-[(E)-2-[4-[(E)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate is COC(=O)C[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(/C=C/c2ccc(/C=C/c3cnc([C@@H]4CCCN4C(=O)[C@H](C)NC(=O)OC)[nH]3)cc2)[nH]1.

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

The InChIKey is AFCZHIYPKWKDMR-LZPWHVLXSA-N. The full InChI is InChI=1S/C35H43N7O6/c1-22(19-30(43)47-3)33(44)41-17-5-7-28(41)31-36-20-26(39-31)15-13-24-9-11-25(12-10-24)14-16-27-21-37-32(40-27)29-8-6-18-42(29)34(45)23(2)38-35(46)48-4/h9-16,20-23,28-29H,5-8,17-19H2,1-4H3,(H,36,39)(H,37,40)(H,38,46)/b15-13+,16-14+/t22-,23+,28+,29+/m1/s1.

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

methyl (3R)-4-[(2S)-2-[5-[(E)-2-[4-[(E)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate has a molecular weight of 657.77 g/mol, XLogP of 4.74, 11 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-[(E)-2-[4-[(E)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 58516267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).