(2R)-3-methyl-2-[[4-[2-[2-(3-nitrooxypropoxycarbonyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid

C29H36N6O9 — CID 11606908

About (2R)-3-methyl-2-[[4-[2-[2-(3-nitrooxypropoxycarbonyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid

(2R)-3-methyl-2-[[4-[2-[2-(3-nitrooxypropoxycarbonyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid (PubChem CID 11606908) has the molecular formula C29H36N6O9 and a molecular weight of 612.64 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[2-[2-(3-nitrooxypropoxycarbonyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid.

Molecular Properties

• Compound Name: (2R)-3-methyl-2-[[4-[2-[2-(3-nitrooxypropoxycarbonyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid
• PubChem CID: 11606908
• Molecular Formula: C29H36N6O9
• Molecular Weight: 612.64 g/mol
• Exact Mass: 612.25
• IUPAC Name: (2R)-3-methyl-2-[[4-[2-[2-(3-nitrooxypropoxycarbonyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid
• SMILES: CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(COC(=O)OCCCO[N+](=O)[O-])n2)cc1)[C@@H](C(=O)O)C(C)C
• InChI: InChI=1S/C29H36N6O9/c1-4-5-11-25(36)33(26(20(2)3)28(37)38)18-21-12-14-22(15-13-21)23-9-6-7-10-24(23)27-30-32-34(31-27)19-43-29(39)42-16-8-17-44-35(40)41/h6-7,9-10,12-15,20,26H,4-5,8,11,16-19H2,1-3H3,(H,37,38)/t26-/m1/s1
• InChIKey: JAALSBMVZCSEBV-AREMUKBSSA-N
• XLogP: 4.34
• TPSA: 189.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.64
LogP ≤ 5	4.34
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 (2R)-3-methyl-2-[[4-[2-[2-(3-nitrooxypropoxycarbonyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid?

The IUPAC name of (2R)-3-methyl-2-[[4-[2-[2-(3-nitrooxypropoxycarbonyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid (CID 11606908) is (2R)-3-methyl-2-[[4-[2-[2-(3-nitrooxypropoxycarbonyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid.

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

The canonical SMILES for (2R)-3-methyl-2-[[4-[2-[2-(3-nitrooxypropoxycarbonyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(COC(=O)OCCCO[N+](=O)[O-])n2)cc1)[C@@H](C(=O)O)C(C)C.

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

The InChIKey is JAALSBMVZCSEBV-AREMUKBSSA-N. The full InChI is InChI=1S/C29H36N6O9/c1-4-5-11-25(36)33(26(20(2)3)28(37)38)18-21-12-14-22(15-13-21)23-9-6-7-10-24(23)27-30-32-34(31-27)19-43-29(39)42-16-8-17-44-35(40)41/h6-7,9-10,12-15,20,26H,4-5,8,11,16-19H2,1-3H3,(H,37,38)/t26-/m1/s1.

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

(2R)-3-methyl-2-[[4-[2-[2-(3-nitrooxypropoxycarbonyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid has a molecular weight of 612.64 g/mol, XLogP of 4.34, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-methyl-2-[[4-[2-[2-(3-nitrooxypropoxycarbonyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid is sourced from PubChem (CID 11606908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).