3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid

C30H38N6O9 — CID 73066302

About 3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid

3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid (PubChem CID 73066302) has the molecular formula C30H38N6O9 and a molecular weight of 626.67 g/mol. Its IUPAC name is 3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid
• PubChem CID: 73066302
• Molecular Formula: C30H38N6O9
• Molecular Weight: 626.67 g/mol
• Exact Mass: 626.27
• IUPAC Name: 3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid
• SMILES: CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCCCO[N+](=O)[O-])n2)cc1)C(C(=O)O)C(C)C
• InChI: InChI=1S/C30H38N6O9/c1-5-6-12-26(37)34(27(20(2)3)29(38)39)19-22-13-15-23(16-14-22)24-10-7-8-11-25(24)28-31-33-35(32-28)21(4)45-30(40)43-17-9-18-44-36(41)42/h7-8,10-11,13-16,20-21,27H,5-6,9,12,17-19H2,1-4H3,(H,38,39)
• InChIKey: KWOYUYYZUVHWCY-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 189.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.67
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid?

The IUPAC name of 3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid (CID 73066302) is 3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid.

What is the SMILES notation for 3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid?

The canonical SMILES for 3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCCCO[N+](=O)[O-])n2)cc1)C(C(=O)O)C(C)C.

What is the InChIKey of 3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid?

The InChIKey is KWOYUYYZUVHWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O9/c1-5-6-12-26(37)34(27(20(2)3)29(38)39)19-22-13-15-23(16-14-22)24-10-7-8-11-25(24)28-31-33-35(32-28)21(4)45-30(40)43-17-9-18-44-36(41)42/h7-8,10-11,13-16,20-21,27H,5-6,9,12,17-19H2,1-4H3,(H,38,39).

What are the key properties of 3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid?

3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid has a molecular weight of 626.67 g/mol, XLogP of 4.91, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid is sourced from PubChem (CID 73066302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).