3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid

C33H37N7O9 — CID 143266387

About 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid

3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid (PubChem CID 143266387) has the molecular formula C33H37N7O9 and a molecular weight of 675.70 g/mol. Its IUPAC name is 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid
• PubChem CID: 143266387
• Molecular Formula: C33H37N7O9
• Molecular Weight: 675.70 g/mol
• Exact Mass: 675.27
• IUPAC Name: 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid
• SMILES: CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2/C(N)=N/N(N)COC(=O)Oc2cccc(CO[N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C33H37N7O9/c1-4-8-27-36-29(33(2,3)44)28(31(41)42)38(27)18-21-13-15-23(16-14-21)25-11-5-6-12-26(25)30(34)37-39(35)20-47-32(43)49-24-10-7-9-22(17-24)19-48-40(45)46/h5-7,9-17,44H,4,8,18-20,35H2,1-3H3,(H2,34,37)(H,41,42)
• InChIKey: NYAKWEXFRVNDTA-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 230.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.70
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid?

The IUPAC name of 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid (CID 143266387) is 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid.

What is the SMILES notation for 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid?

The canonical SMILES for 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid is CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2/C(N)=N/N(N)COC(=O)Oc2cccc(CO[N+](=O)[O-])c2)cc1.

What is the InChIKey of 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid?

The InChIKey is NYAKWEXFRVNDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O9/c1-4-8-27-36-29(33(2,3)44)28(31(41)42)38(27)18-21-13-15-23(16-14-21)25-11-5-6-12-26(25)30(34)37-39(35)20-47-32(43)49-24-10-7-9-22(17-24)19-48-40(45)46/h5-7,9-17,44H,4,8,18-20,35H2,1-3H3,(H2,34,37)(H,41,42).

What are the key properties of 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid?

3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid has a molecular weight of 675.70 g/mol, XLogP of 4.15, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid is sourced from PubChem (CID 143266387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).