bis(1-(5-tert-butyl-1H-imidazol-2-yl)-3-phenylurea);bis((2R)-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyrrolidine-2-carboxamide)

C58H72N16O4 — CID 139043022

About bis(1-(5-tert-butyl-1H-imidazol-2-yl)-3-phenylurea);bis((2R)-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyrrolidine-2-carboxamide)

bis(1-(5-tert-butyl-1H-imidazol-2-yl)-3-phenylurea);bis((2R)-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyrrolidine-2-carboxamide) (PubChem CID 139043022) has the molecular formula C58H72N16O4 and a molecular weight of 1057.32 g/mol. Its IUPAC name is bis(1-(5-tert-butyl-1H-imidazol-2-yl)-3-phenylurea);bis((2R)-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyrrolidine-2-carboxamide).

Molecular Properties

• Compound Name: bis(1-(5-tert-butyl-1H-imidazol-2-yl)-3-phenylurea);bis((2R)-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyrrolidine-2-carboxamide)
• PubChem CID: 139043022
• Molecular Formula: C58H72N16O4
• Molecular Weight: 1057.32 g/mol
• Exact Mass: 1056.59
• IUPAC Name: bis(1-(5-tert-butyl-1H-imidazol-2-yl)-3-phenylurea);bis((2R)-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyrrolidine-2-carboxamide)
• SMILES: CC(C)(C)c1cnc(NC(=O)Nc2ccccc2)[nH]1.CC(C)(C)c1cnc(NC(=O)Nc2ccccc2)[nH]1.Cc1cc(C)c2ccc(NC(=O)[C@H]3CCCN3)nc2n1.Cc1cc(C)c2ccc(NC(=O)[C@H]3CCCN3)nc2n1
• InChI: InChI=1S/2C15H18N4O.2C14H18N4O/c2*1-9-8-10(2)17-14-11(9)5-6-13(18-14)19-15(20)12-4-3-7-16-12;2*1-14(2,3)11-9-15-12(17-11)18-13(19)16-10-7-5-4-6-8-10/h2*5-6,8,12,16H,3-4,7H2,1-2H3,(H,17,18,19,20);2*4-9H,1-3H3,(H3,15,16,17,18,19)/t2*12-;;/m11../s1
• InChIKey: ZYYXVVGJCIEVJI-NNIFQNASSA-N
• XLogP: 10.58
• TPSA: 273.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1057.32
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of bis(1-(5-tert-butyl-1H-imidazol-2-yl)-3-phenylurea);bis((2R)-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyrrolidine-2-carboxamide)?

The IUPAC name of bis(1-(5-tert-butyl-1H-imidazol-2-yl)-3-phenylurea);bis((2R)-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyrrolidine-2-carboxamide) (CID 139043022) is bis(1-(5-tert-butyl-1H-imidazol-2-yl)-3-phenylurea);bis((2R)-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyrrolidine-2-carboxamide).

What is the SMILES notation for bis(1-(5-tert-butyl-1H-imidazol-2-yl)-3-phenylurea);bis((2R)-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyrrolidine-2-carboxamide)?

The canonical SMILES for bis(1-(5-tert-butyl-1H-imidazol-2-yl)-3-phenylurea);bis((2R)-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyrrolidine-2-carboxamide) is CC(C)(C)c1cnc(NC(=O)Nc2ccccc2)[nH]1.CC(C)(C)c1cnc(NC(=O)Nc2ccccc2)[nH]1.Cc1cc(C)c2ccc(NC(=O)[C@H]3CCCN3)nc2n1.Cc1cc(C)c2ccc(NC(=O)[C@H]3CCCN3)nc2n1.

What is the InChIKey of bis(1-(5-tert-butyl-1H-imidazol-2-yl)-3-phenylurea);bis((2R)-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyrrolidine-2-carboxamide)?

The InChIKey is ZYYXVVGJCIEVJI-NNIFQNASSA-N. The full InChI is InChI=1S/2C15H18N4O.2C14H18N4O/c2*1-9-8-10(2)17-14-11(9)5-6-13(18-14)19-15(20)12-4-3-7-16-12;2*1-14(2,3)11-9-15-12(17-11)18-13(19)16-10-7-5-4-6-8-10/h2*5-6,8,12,16H,3-4,7H2,1-2H3,(H,17,18,19,20);2*4-9H,1-3H3,(H3,15,16,17,18,19)/t2*12-;;/m11../s1.

What are the key properties of bis(1-(5-tert-butyl-1H-imidazol-2-yl)-3-phenylurea);bis((2R)-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyrrolidine-2-carboxamide)?

bis(1-(5-tert-butyl-1H-imidazol-2-yl)-3-phenylurea);bis((2R)-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyrrolidine-2-carboxamide) has a molecular weight of 1057.32 g/mol, XLogP of 10.58, 8 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(5-tert-butyl-1H-imidazol-2-yl)-3-phenylurea);bis((2R)-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyrrolidine-2-carboxamide) is sourced from PubChem (CID 139043022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).