4-[(E)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid

C32H35N3O5 — CID 66987030

About 4-[(E)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid

4-[(E)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (PubChem CID 66987030) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is 4-[(E)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
• PubChem CID: 66987030
• Molecular Formula: C32H35N3O5
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.26
• IUPAC Name: 4-[(E)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)N(CCCn1ccnc1)C/C(=C\c1ccc(C(=O)O)cc1)COc1cccc2ccccc12
• InChI: InChI=1S/C32H35N3O5/c1-32(2,3)40-31(38)35(18-7-17-34-19-16-33-23-34)21-25(20-24-12-14-27(15-13-24)30(36)37)22-39-29-11-6-9-26-8-4-5-10-28(26)29/h4-6,8-16,19-20,23H,7,17-18,21-22H2,1-3H3,(H,36,37)/b25-20+
• InChIKey: JUGFXUMWLHYCAK-LKUDQCMESA-N
• XLogP: 6.52
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?

The IUPAC name of 4-[(E)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (CID 66987030) is 4-[(E)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.

What is the SMILES notation for 4-[(E)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?

The canonical SMILES for 4-[(E)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is CC(C)(C)OC(=O)N(CCCn1ccnc1)C/C(=C\c1ccc(C(=O)O)cc1)COc1cccc2ccccc12.

What is the InChIKey of 4-[(E)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?

The InChIKey is JUGFXUMWLHYCAK-LKUDQCMESA-N. The full InChI is InChI=1S/C32H35N3O5/c1-32(2,3)40-31(38)35(18-7-17-34-19-16-33-23-34)21-25(20-24-12-14-27(15-13-24)30(36)37)22-39-29-11-6-9-26-8-4-5-10-28(26)29/h4-6,8-16,19-20,23H,7,17-18,21-22H2,1-3H3,(H,36,37)/b25-20+.

What are the key properties of 4-[(E)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?

4-[(E)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid has a molecular weight of 541.65 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 66987030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).