methyl N-[3-methyl-1-[4-[5-[6'-[2-[2-[(3-methylpentanoylamino)methylsulfanyl]ethyl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-1-oxopentan-2-yl]carbamate

C41H51N7O5S2 — CID 123446870

About methyl N-[3-methyl-1-[4-[5-[6'-[2-[2-[(3-methylpentanoylamino)methylsulfanyl]ethyl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-1-oxopentan-2-yl]carbamate

methyl N-[3-methyl-1-[4-[5-[6'-[2-[2-[(3-methylpentanoylamino)methylsulfanyl]ethyl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 123446870) has the molecular formula C41H51N7O5S2 and a molecular weight of 786.04 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[4-[5-[6'-[2-[2-[(3-methylpentanoylamino)methylsulfanyl]ethyl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[4-[5-[6'-[2-[2-[(3-methylpentanoylamino)methylsulfanyl]ethyl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-1-oxopentan-2-yl]carbamate
• PubChem CID: 123446870
• Molecular Formula: C41H51N7O5S2
• Molecular Weight: 786.04 g/mol
• Exact Mass: 785.34
• IUPAC Name: methyl N-[3-methyl-1-[4-[5-[6'-[2-[2-[(3-methylpentanoylamino)methylsulfanyl]ethyl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)CC(=O)NCSCCc1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc(C5CSCN5C(=O)C(NC(=O)OC)C(C)CC)[nH]4)cc2C32CC2)[nH]1
• InChI: InChI=1S/C41H51N7O5S2/c1-6-24(3)16-36(49)44-22-54-15-12-35-42-19-30(45-35)27-8-10-28-34(18-27)53-33-11-9-26(17-29(33)41(28)13-14-41)31-20-43-38(46-31)32-21-55-23-48(32)39(50)37(25(4)7-2)47-40(51)52-5/h8-11,17-20,24-25,32,37H,6-7,12-16,21-23H2,1-5H3,(H,42,45)(H,43,46)(H,44,49)(H,47,51)
• InChIKey: QRQBIYKJEVMOKO-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 154.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.04
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[4-[5-[6'-[2-[2-[(3-methylpentanoylamino)methylsulfanyl]ethyl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-[4-[5-[6'-[2-[2-[(3-methylpentanoylamino)methylsulfanyl]ethyl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-1-oxopentan-2-yl]carbamate (CID 123446870) is methyl N-[3-methyl-1-[4-[5-[6'-[2-[2-[(3-methylpentanoylamino)methylsulfanyl]ethyl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-[4-[5-[6'-[2-[2-[(3-methylpentanoylamino)methylsulfanyl]ethyl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-[4-[5-[6'-[2-[2-[(3-methylpentanoylamino)methylsulfanyl]ethyl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-1-oxopentan-2-yl]carbamate is CCC(C)CC(=O)NCSCCc1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc(C5CSCN5C(=O)C(NC(=O)OC)C(C)CC)[nH]4)cc2C32CC2)[nH]1.

What is the InChIKey of methyl N-[3-methyl-1-[4-[5-[6'-[2-[2-[(3-methylpentanoylamino)methylsulfanyl]ethyl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-1-oxopentan-2-yl]carbamate?

The InChIKey is QRQBIYKJEVMOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N7O5S2/c1-6-24(3)16-36(49)44-22-54-15-12-35-42-19-30(45-35)27-8-10-28-34(18-27)53-33-11-9-26(17-29(33)41(28)13-14-41)31-20-43-38(46-31)32-21-55-23-48(32)39(50)37(25(4)7-2)47-40(51)52-5/h8-11,17-20,24-25,32,37H,6-7,12-16,21-23H2,1-5H3,(H,42,45)(H,43,46)(H,44,49)(H,47,51).

What are the key properties of methyl N-[3-methyl-1-[4-[5-[6'-[2-[2-[(3-methylpentanoylamino)methylsulfanyl]ethyl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-1-oxopentan-2-yl]carbamate?

methyl N-[3-methyl-1-[4-[5-[6'-[2-[2-[(3-methylpentanoylamino)methylsulfanyl]ethyl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 786.04 g/mol, XLogP of 7.78, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[4-[5-[6'-[2-[2-[(3-methylpentanoylamino)methylsulfanyl]ethyl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 123446870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).