methyl N-[1-[2-[5-[7-chloro-6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C41H48ClN7O6 — CID 90976313

About methyl N-[1-[2-[5-[7-chloro-6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[1-[2-[5-[7-chloro-6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 90976313) has the molecular formula C41H48ClN7O6 and a molecular weight of 770.33 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[7-chloro-6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[7-chloro-6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 90976313
• Molecular Formula: C41H48ClN7O6
• Molecular Weight: 770.33 g/mol
• Exact Mass: 769.34
• IUPAC Name: methyl N-[1-[2-[5-[7-chloro-6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)CC(=O)N1CCCC1c1ncc(-c2cc3oc4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)CC)[nH]5)cc4c(=O)c3cc2Cl)[nH]1
• InChI: InChI=1S/C41H48ClN7O6/c1-6-22(3)16-35(50)48-14-8-10-31(48)38-44-21-30(46-38)25-19-34-27(18-28(25)42)37(51)26-17-24(12-13-33(26)55-34)29-20-43-39(45-29)32-11-9-15-49(32)40(52)36(23(4)7-2)47-41(53)54-5/h12-13,17-23,31-32,36H,6-11,14-16H2,1-5H3,(H,43,45)(H,44,46)(H,47,53)
• InChIKey: XVWQXYKDTCICMO-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 166.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.33
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[1-[2-[5-[7-chloro-6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[7-chloro-6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 90976313) is methyl N-[1-[2-[5-[7-chloro-6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[7-chloro-6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[7-chloro-6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)CC(=O)N1CCCC1c1ncc(-c2cc3oc4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)CC)[nH]5)cc4c(=O)c3cc2Cl)[nH]1.

What is the InChIKey of methyl N-[1-[2-[5-[7-chloro-6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is XVWQXYKDTCICMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48ClN7O6/c1-6-22(3)16-35(50)48-14-8-10-31(48)38-44-21-30(46-38)25-19-34-27(18-28(25)42)37(51)26-17-24(12-13-33(26)55-34)29-20-43-39(45-29)32-11-9-15-49(32)40(52)36(23(4)7-2)47-41(53)54-5/h12-13,17-23,31-32,36H,6-11,14-16H2,1-5H3,(H,43,45)(H,44,46)(H,47,53).

What are the key properties of methyl N-[1-[2-[5-[7-chloro-6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[1-[2-[5-[7-chloro-6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 770.33 g/mol, XLogP of 7.91, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[7-chloro-6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 90976313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).