methyl N-[2-[2-[5-[2-fluoro-7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C45H51FN8O10 — CID 77453023

About methyl N-[2-[2-[5-[2-fluoro-7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[2-[2-[5-[2-fluoro-7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 77453023) has the molecular formula C45H51FN8O10 and a molecular weight of 882.95 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[2-fluoro-7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[2-fluoro-7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 77453023
• Molecular Formula: C45H51FN8O10
• Molecular Weight: 882.95 g/mol
• Exact Mass: 882.37
• IUPAC Name: methyl N-[2-[2-[5-[2-fluoro-7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3oc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C6CCOCC6)[nH]5)c(F)cc4c(=O)c3c2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C45H51FN8O10/c1-60-44(58)51-37(24-9-15-62-16-10-24)42(56)53-13-3-5-33(53)40-47-22-31(49-40)26-7-8-35-28(19-26)39(55)29-20-30(46)27(21-36(29)64-35)32-23-48-41(50-32)34-6-4-14-54(34)43(57)38(52-45(59)61-2)25-11-17-63-18-12-25/h7-8,19-25,33-34,37-38H,3-6,9-18H2,1-2H3,(H,47,49)(H,48,50)(H,51,58)(H,52,59)
• InChIKey: XWGGFOBPJZSLQL-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 223.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.95
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[2-fluoro-7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[2-fluoro-7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 77453023) is methyl N-[2-[2-[5-[2-fluoro-7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[2-fluoro-7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[2-fluoro-7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3oc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C6CCOCC6)[nH]5)c(F)cc4c(=O)c3c2)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[2-[2-[5-[2-fluoro-7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is XWGGFOBPJZSLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51FN8O10/c1-60-44(58)51-37(24-9-15-62-16-10-24)42(56)53-13-3-5-33(53)40-47-22-31(49-40)26-7-8-35-28(19-26)39(55)29-20-30(46)27(21-36(29)64-35)32-23-48-41(50-32)34-6-4-14-54(34)43(57)38(52-45(59)61-2)25-11-17-63-18-12-25/h7-8,19-25,33-34,37-38H,3-6,9-18H2,1-2H3,(H,47,49)(H,48,50)(H,51,58)(H,52,59).

What are the key properties of methyl N-[2-[2-[5-[2-fluoro-7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[2-[2-[5-[2-fluoro-7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 882.95 g/mol, XLogP of 5.49, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[2-fluoro-7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 77453023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).