methyl N-[1-[2-[5-[4-[4-[2-(6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C37H44N8O4 — CID 66620815

About methyl N-[1-[2-[5-[4-[4-[2-(6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[4-[2-(6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 66620815) has the molecular formula C37H44N8O4 and a molecular weight of 664.81 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[4-[2-(6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[4-[2-(6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 66620815
• Molecular Formula: C37H44N8O4
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.35
• IUPAC Name: methyl N-[1-[2-[5-[4-[4-[2-(6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCC6CCC(N)C(=O)N65)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C37H44N8O4/c1-21(2)32(43-37(48)49-3)36(47)44-18-4-5-30(44)33-39-19-28(41-33)24-10-6-22(7-11-24)23-8-12-25(13-9-23)29-20-40-34(42-29)31-17-15-26-14-16-27(38)35(46)45(26)31/h6-13,19-21,26-27,30-32H,4-5,14-18,38H2,1-3H3,(H,39,41)(H,40,42)(H,43,48)
• InChIKey: ACGLCIJIFKIFOG-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 162.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[4-[2-(6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[4-[2-(6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 66620815) is methyl N-[1-[2-[5-[4-[4-[2-(6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[4-[4-[2-(6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-[4-[2-(6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCC6CCC(N)C(=O)N65)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[4-[4-[2-(6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ACGLCIJIFKIFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N8O4/c1-21(2)32(43-37(48)49-3)36(47)44-18-4-5-30(44)33-39-19-28(41-33)24-10-6-22(7-11-24)23-8-12-25(13-9-23)29-20-40-34(42-29)31-17-15-26-14-16-27(38)35(46)45(26)31/h6-13,19-21,26-27,30-32H,4-5,14-18,38H2,1-3H3,(H,39,41)(H,40,42)(H,43,48).

What are the key properties of methyl N-[1-[2-[5-[4-[4-[2-(6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[4-[4-[2-(6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 664.81 g/mol, XLogP of 5.33, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[4-[2-(6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66620815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).