[(2S)-1-[(2S)-2-[5-[2-[4-[(E)-2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C37H48N8O6 — CID 67004828

About [(2S)-1-[(2S)-2-[5-[2-[4-[(E)-2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[2-[4-[(E)-2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 67004828) has the molecular formula C37H48N8O6 and a molecular weight of 700.84 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[2-[4-[(E)-2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[2-[4-[(E)-2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 67004828
• Molecular Formula: C37H48N8O6
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.37
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[2-[4-[(E)-2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(/C=C/c2ccc(C=Cc3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)O)C(C)C)[nH]3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C37H48N8O6/c1-22(2)30(42-36(48)49)34(46)44-18-6-8-28(44)32-38-20-26(40-32)16-14-24-10-12-25(13-11-24)15-17-27-21-39-33(41-27)29-9-7-19-45(29)35(47)31(23(3)4)43-37(50)51-5/h10-17,20-23,28-31,42H,6-9,18-19H2,1-5H3,(H,38,40)(H,39,41)(H,43,50)(H,48,49)/b16-14?,17-15+/t28-,29?,30-,31-/m0/s1
• InChIKey: RVNQEPUHAQYZGW-HBQNYMAZSA-N
• XLogP: 5.47
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[2-[4-[(E)-2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[2-[4-[(E)-2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 67004828) is [(2S)-1-[(2S)-2-[5-[2-[4-[(E)-2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[2-[4-[(E)-2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[2-[4-[(E)-2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(/C=C/c2ccc(C=Cc3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)O)C(C)C)[nH]3)cc2)[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[2-[4-[(E)-2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is RVNQEPUHAQYZGW-HBQNYMAZSA-N. The full InChI is InChI=1S/C37H48N8O6/c1-22(2)30(42-36(48)49)34(46)44-18-6-8-28(44)32-38-20-26(40-32)16-14-24-10-12-25(13-11-24)15-17-27-21-39-33(41-27)29-9-7-19-45(29)35(47)31(23(3)4)43-37(50)51-5/h10-17,20-23,28-31,42H,6-9,18-19H2,1-5H3,(H,38,40)(H,39,41)(H,43,50)(H,48,49)/b16-14?,17-15+/t28-,29?,30-,31-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[2-[4-[(E)-2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[5-[2-[4-[(E)-2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 700.84 g/mol, XLogP of 5.47, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[2-[4-[(E)-2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 67004828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).