methyl N-[3-methoxy-1-[2-[5-[(E)-2-[4-[(E)-2-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C38H50N8O8 — CID 123341807

About methyl N-[3-methoxy-1-[2-[5-[(E)-2-[4-[(E)-2-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methoxy-1-[2-[5-[(E)-2-[4-[(E)-2-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 123341807) has the molecular formula C38H50N8O8 and a molecular weight of 746.87 g/mol. Its IUPAC name is methyl N-[3-methoxy-1-[2-[5-[(E)-2-[4-[(E)-2-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methoxy-1-[2-[5-[(E)-2-[4-[(E)-2-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 123341807
• Molecular Formula: C38H50N8O8
• Molecular Weight: 746.87 g/mol
• Exact Mass: 746.38
• IUPAC Name: methyl N-[3-methoxy-1-[2-[5-[(E)-2-[4-[(E)-2-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(/C=C/c2ccc(/C=C/c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)OC)[nH]3)cc2)[nH]1)C(C)OC
• InChI: InChI=1S/C38H50N8O8/c1-23(51-3)31(43-37(49)53-5)35(47)45-19-7-9-29(45)33-39-21-27(41-33)17-15-25-11-13-26(14-12-25)16-18-28-22-40-34(42-28)30-10-8-20-46(30)36(48)32(24(2)52-4)44-38(50)54-6/h11-18,21-24,29-32H,7-10,19-20H2,1-6H3,(H,39,41)(H,40,42)(H,43,49)(H,44,50)/b17-15+,18-16+
• InChIKey: PWRYMDMRYSKPTK-YTEMWHBBSA-N
• XLogP: 4.32
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.87
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methoxy-1-[2-[5-[(E)-2-[4-[(E)-2-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methoxy-1-[2-[5-[(E)-2-[4-[(E)-2-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 123341807) is methyl N-[3-methoxy-1-[2-[5-[(E)-2-[4-[(E)-2-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methoxy-1-[2-[5-[(E)-2-[4-[(E)-2-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methoxy-1-[2-[5-[(E)-2-[4-[(E)-2-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(/C=C/c2ccc(/C=C/c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)OC)[nH]3)cc2)[nH]1)C(C)OC.

What is the InChIKey of methyl N-[3-methoxy-1-[2-[5-[(E)-2-[4-[(E)-2-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is PWRYMDMRYSKPTK-YTEMWHBBSA-N. The full InChI is InChI=1S/C38H50N8O8/c1-23(51-3)31(43-37(49)53-5)35(47)45-19-7-9-29(45)33-39-21-27(41-33)17-15-25-11-13-26(14-12-25)16-18-28-22-40-34(42-28)30-10-8-20-46(30)36(48)32(24(2)52-4)44-38(50)54-6/h11-18,21-24,29-32H,7-10,19-20H2,1-6H3,(H,39,41)(H,40,42)(H,43,49)(H,44,50)/b17-15+,18-16+.

What are the key properties of methyl N-[3-methoxy-1-[2-[5-[(E)-2-[4-[(E)-2-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[3-methoxy-1-[2-[5-[(E)-2-[4-[(E)-2-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 746.87 g/mol, XLogP of 4.32, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methoxy-1-[2-[5-[(E)-2-[4-[(E)-2-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123341807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).