4-nitrooxybutyl 2-[2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoate;4-nitrooxybutyl 4-[2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-4-oxobutanoate

C67H73N17O12 — CID 123243822

About 4-nitrooxybutyl 2-[2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoate;4-nitrooxybutyl 4-[2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-4-oxobutanoate

4-nitrooxybutyl 2-[2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoate;4-nitrooxybutyl 4-[2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-4-oxobutanoate (PubChem CID 123243822) has the molecular formula C67H73N17O12 and a molecular weight of 1308.43 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-[2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoate;4-nitrooxybutyl 4-[2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 2-[2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoate;4-nitrooxybutyl 4-[2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-4-oxobutanoate
• PubChem CID: 123243822
• Molecular Formula: C67H73N17O12
• Molecular Weight: 1308.43 g/mol
• Exact Mass: 1307.56
• IUPAC Name: 4-nitrooxybutyl 2-[2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoate;4-nitrooxybutyl 4-[2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-4-oxobutanoate
• SMILES: CCCCc1nc2cccc(C(=O)CC(CCCN=C(N)N)C(=O)OCCCCO[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.Cc1nc2cccc(C(=O)CCC(=O)OCCCCO[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C37H44N10O6.C30H29N7O6/c1-2-3-15-33-41-31-14-8-13-30(32(48)23-27(10-9-20-40-37(38)39)36(49)52-21-6-7-22-53-47(50)51)34(31)46(33)24-25-16-18-26(19-17-25)28-11-4-5-12-29(28)35-42-44-45-43-35;1-20-31-26-10-6-9-25(27(38)15-16-28(39)42-17-4-5-18-43-37(40)41)29(26)36(20)19-21-11-13-22(14-12-21)23-7-2-3-8-24(23)30-32-34-35-33-30/h4-5,8,11-14,16-19,27H,2-3,6-7,9-10,15,20-24H2,1H3,(H4,38,39,40)(H,42,43,44,45);2-3,6-14H,4-5,15-19H2,1H3,(H,32,33,34,35)
• InChIKey: XRMWUUCRKZGEFL-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 400.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.43
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 2-[2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoate;4-nitrooxybutyl 4-[2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-4-oxobutanoate?

The IUPAC name of 4-nitrooxybutyl 2-[2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoate;4-nitrooxybutyl 4-[2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-4-oxobutanoate (CID 123243822) is 4-nitrooxybutyl 2-[2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoate;4-nitrooxybutyl 4-[2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-4-oxobutanoate.

What is the SMILES notation for 4-nitrooxybutyl 2-[2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoate;4-nitrooxybutyl 4-[2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-4-oxobutanoate?

The canonical SMILES for 4-nitrooxybutyl 2-[2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoate;4-nitrooxybutyl 4-[2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-4-oxobutanoate is CCCCc1nc2cccc(C(=O)CC(CCCN=C(N)N)C(=O)OCCCCO[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.Cc1nc2cccc(C(=O)CCC(=O)OCCCCO[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 4-nitrooxybutyl 2-[2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoate;4-nitrooxybutyl 4-[2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-4-oxobutanoate?

The InChIKey is XRMWUUCRKZGEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N10O6.C30H29N7O6/c1-2-3-15-33-41-31-14-8-13-30(32(48)23-27(10-9-20-40-37(38)39)36(49)52-21-6-7-22-53-47(50)51)34(31)46(33)24-25-16-18-26(19-17-25)28-11-4-5-12-29(28)35-42-44-45-43-35;1-20-31-26-10-6-9-25(27(38)15-16-28(39)42-17-4-5-18-43-37(40)41)29(26)36(20)19-21-11-13-22(14-12-21)23-7-2-3-8-24(23)30-32-34-35-33-30/h4-5,8,11-14,16-19,27H,2-3,6-7,9-10,15,20-24H2,1H3,(H4,38,39,40)(H,42,43,44,45);2-3,6-14H,4-5,15-19H2,1H3,(H,32,33,34,35).

What are the key properties of 4-nitrooxybutyl 2-[2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoate;4-nitrooxybutyl 4-[2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-4-oxobutanoate?

4-nitrooxybutyl 2-[2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoate;4-nitrooxybutyl 4-[2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-4-oxobutanoate has a molecular weight of 1308.43 g/mol, XLogP of 9.78, 35 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 2-[2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoate;4-nitrooxybutyl 4-[2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-4-oxobutanoate is sourced from PubChem (CID 123243822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).