1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[4-[4-(sulfinatoamino)phenyl]butyl]amino]methyl]imidazole

C30H43N6O6S- — CID 90455322

About 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[4-[4-(sulfinatoamino)phenyl]butyl]amino]methyl]imidazole

1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[4-[4-(sulfinatoamino)phenyl]butyl]amino]methyl]imidazole (PubChem CID 90455322) has the molecular formula C30H43N6O6S- and a molecular weight of 615.78 g/mol. Its IUPAC name is 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[4-[4-(sulfinatoamino)phenyl]butyl]amino]methyl]imidazole.

Molecular Properties

• Compound Name: 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[4-[4-(sulfinatoamino)phenyl]butyl]amino]methyl]imidazole
• PubChem CID: 90455322
• Molecular Formula: C30H43N6O6S-
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.30
• IUPAC Name: 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[4-[4-(sulfinatoamino)phenyl]butyl]amino]methyl]imidazole
• SMILES: CC(C)(C)OC(=O)Cn1ccnc1CN(CCCCc1ccc(NS(=O)[O-])cc1)Cc1nccn1CC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H44N6O6S/c1-29(2,3)41-27(37)21-35-17-14-31-25(35)19-34(16-8-7-9-23-10-12-24(13-11-23)33-43(39)40)20-26-32-15-18-36(26)22-28(38)42-30(4,5)6/h10-15,17-18,33H,7-9,16,19-22H2,1-6H3,(H,39,40)/p-1
• InChIKey: QVDWGEJHSCKRBG-UHFFFAOYSA-M
• XLogP: 3.99
• TPSA: 143.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[4-[4-(sulfinatoamino)phenyl]butyl]amino]methyl]imidazole?

The IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[4-[4-(sulfinatoamino)phenyl]butyl]amino]methyl]imidazole (CID 90455322) is 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[4-[4-(sulfinatoamino)phenyl]butyl]amino]methyl]imidazole.

What is the SMILES notation for 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[4-[4-(sulfinatoamino)phenyl]butyl]amino]methyl]imidazole?

The canonical SMILES for 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[4-[4-(sulfinatoamino)phenyl]butyl]amino]methyl]imidazole is CC(C)(C)OC(=O)Cn1ccnc1CN(CCCCc1ccc(NS(=O)[O-])cc1)Cc1nccn1CC(=O)OC(C)(C)C.

What is the InChIKey of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[4-[4-(sulfinatoamino)phenyl]butyl]amino]methyl]imidazole?

The InChIKey is QVDWGEJHSCKRBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H44N6O6S/c1-29(2,3)41-27(37)21-35-17-14-31-25(35)19-34(16-8-7-9-23-10-12-24(13-11-23)33-43(39)40)20-26-32-15-18-36(26)22-28(38)42-30(4,5)6/h10-15,17-18,33H,7-9,16,19-22H2,1-6H3,(H,39,40)/p-1.

What are the key properties of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[4-[4-(sulfinatoamino)phenyl]butyl]amino]methyl]imidazole?

1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[4-[4-(sulfinatoamino)phenyl]butyl]amino]methyl]imidazole has a molecular weight of 615.78 g/mol, XLogP of 3.99, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[4-[4-(sulfinatoamino)phenyl]butyl]amino]methyl]imidazole is sourced from PubChem (CID 90455322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).