methyl N-[1-[2-[5-[6-[2-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H56N8O7 — CID 91237406

About methyl N-[1-[2-[5-[6-[2-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[2-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91237406) has the molecular formula C43H56N8O7 and a molecular weight of 796.97 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[2-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-[2-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91237406
• Molecular Formula: C43H56N8O7
• Molecular Weight: 796.97 g/mol
• Exact Mass: 796.43
• IUPAC Name: methyl N-[1-[2-[5-[6-[2-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NCCCCc1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc2C3(C)C)[nH]1)C(C)C
• InChI: InChI=1S/C43H56N8O7/c1-24(2)36(49-41(54)56-7)39(52)44-18-10-9-13-35-45-22-30(47-35)27-14-16-28-34(21-27)58-33-17-15-26(20-29(33)43(28,5)6)31-23-46-38(48-31)32-12-11-19-51(32)40(53)37(25(3)4)50-42(55)57-8/h14-17,20-25,32,36-37H,9-13,18-19H2,1-8H3,(H,44,52)(H,45,47)(H,46,48)(H,49,54)(H,50,55)
• InChIKey: ICQASHJKZQGMER-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 192.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.97
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[2-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-[2-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91237406) is methyl N-[1-[2-[5-[6-[2-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-2-yl]-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-[6-[2-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[2-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NCCCCc1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc2C3(C)C)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[6-[2-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ICQASHJKZQGMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N8O7/c1-24(2)36(49-41(54)56-7)39(52)44-18-10-9-13-35-45-22-30(47-35)27-14-16-28-34(21-27)58-33-17-15-26(20-29(33)43(28,5)6)31-23-46-38(48-31)32-12-11-19-51(32)40(53)37(25(3)4)50-42(55)57-8/h14-17,20-25,32,36-37H,9-13,18-19H2,1-8H3,(H,44,52)(H,45,47)(H,46,48)(H,49,54)(H,50,55).

What are the key properties of methyl N-[1-[2-[5-[6-[2-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-[2-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 796.97 g/mol, XLogP of 6.76, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-[2-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91237406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).