[3-[[4-[2-[(Z)-N'-[amino-[[4-(nitrooxymethyl)phenyl]methoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate

C40H41ClN8O11 — CID 143266844

About [3-[[4-[2-[(Z)-N'-[amino-[[4-(nitrooxymethyl)phenyl]methoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate

[3-[[4-[2-[(Z)-N'-[amino-[[4-(nitrooxymethyl)phenyl]methoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate (PubChem CID 143266844) has the molecular formula C40H41ClN8O11 and a molecular weight of 845.27 g/mol. Its IUPAC name is [3-[[4-[2-[(Z)-N'-[amino-[[4-(nitrooxymethyl)phenyl]methoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate.

Molecular Properties

• Compound Name: [3-[[4-[2-[(Z)-N'-[amino-[[4-(nitrooxymethyl)phenyl]methoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate
• PubChem CID: 143266844
• Molecular Formula: C40H41ClN8O11
• Molecular Weight: 845.27 g/mol
• Exact Mass: 844.26
• IUPAC Name: [3-[[4-[2-[(Z)-N'-[amino-[[4-(nitrooxymethyl)phenyl]methoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate
• SMILES: CCCCc1nc(Cl)c(COC(=O)OCc2ccc(CO[N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2/C(N)=N/N(N)C(=O)OCc2ccc(CO[N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C40H41ClN8O11/c1-2-3-8-36-44-37(41)35(26-58-40(51)57-23-29-11-15-31(16-12-29)25-60-49(54)55)46(36)21-27-17-19-32(20-18-27)33-6-4-5-7-34(33)38(42)45-47(43)39(50)56-22-28-9-13-30(14-10-28)24-59-48(52)53/h4-7,9-20H,2-3,8,21-26,43H2,1H3,(H2,42,45)
• InChIKey: YENYBXIKFQRVBA-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 252.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.27
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', '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-[[4-(nitrooxymethyl)phenyl]methoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate?

The IUPAC name of [3-[[4-[2-[(Z)-N'-[amino-[[4-(nitrooxymethyl)phenyl]methoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate (CID 143266844) is [3-[[4-[2-[(Z)-N'-[amino-[[4-(nitrooxymethyl)phenyl]methoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate.

What is the SMILES notation for [3-[[4-[2-[(Z)-N'-[amino-[[4-(nitrooxymethyl)phenyl]methoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate?

The canonical SMILES for [3-[[4-[2-[(Z)-N'-[amino-[[4-(nitrooxymethyl)phenyl]methoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate is CCCCc1nc(Cl)c(COC(=O)OCc2ccc(CO[N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2/C(N)=N/N(N)C(=O)OCc2ccc(CO[N+](=O)[O-])cc2)cc1.

What is the InChIKey of [3-[[4-[2-[(Z)-N'-[amino-[[4-(nitrooxymethyl)phenyl]methoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate?

The InChIKey is YENYBXIKFQRVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41ClN8O11/c1-2-3-8-36-44-37(41)35(26-58-40(51)57-23-29-11-15-31(16-12-29)25-60-49(54)55)46(36)21-27-17-19-32(20-18-27)33-6-4-5-7-34(33)38(42)45-47(43)39(50)56-22-28-9-13-30(14-10-28)24-59-48(52)53/h4-7,9-20H,2-3,8,21-26,43H2,1H3,(H2,42,45).

What are the key properties of [3-[[4-[2-[(Z)-N'-[amino-[[4-(nitrooxymethyl)phenyl]methoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate?

[3-[[4-[2-[(Z)-N'-[amino-[[4-(nitrooxymethyl)phenyl]methoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate has a molecular weight of 845.27 g/mol, XLogP of 7.00, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[2-[(Z)-N'-[amino-[[4-(nitrooxymethyl)phenyl]methoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate is sourced from PubChem (CID 143266844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).