[5-[[(2S)-2,3-dinitrooxypropoxy]methyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate

C32H37N7O13 — CID 44815733

About [5-[[(2S)-2,3-dinitrooxypropoxy]methyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate

[5-[[(2S)-2,3-dinitrooxypropoxy]methyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate (PubChem CID 44815733) has the molecular formula C32H37N7O13 and a molecular weight of 727.68 g/mol. Its IUPAC name is [5-[[(2S)-2,3-dinitrooxypropoxy]methyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate.

Molecular Properties

• Compound Name: [5-[[(2S)-2,3-dinitrooxypropoxy]methyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
• PubChem CID: 44815733
• Molecular Formula: C32H37N7O13
• Molecular Weight: 727.68 g/mol
• Exact Mass: 727.24
• IUPAC Name: [5-[[(2S)-2,3-dinitrooxypropoxy]methyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
• SMILES: CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)OCc1oc(=O)oc1COC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])C(C)C
• InChI: InChI=1S/C32H37N7O13/c1-4-5-10-28(40)37(15-21-11-13-22(14-12-21)24-8-6-7-9-25(24)30-33-35-36-34-30)29(20(2)3)31(41)48-19-27-26(50-32(42)51-27)18-47-16-23(52-39(45)46)17-49-38(43)44/h6-9,11-14,20,23,29H,4-5,10,15-19H2,1-3H3,(H,33,34,35,36)/t23-,29-/m0/s1
• InChIKey: MRWSYCAZHMNFOD-IADCTJSHSA-N
• XLogP: 3.67
• TPSA: 258.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.68
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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 [5-[[(2S)-2,3-dinitrooxypropoxy]methyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate?

The IUPAC name of [5-[[(2S)-2,3-dinitrooxypropoxy]methyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate (CID 44815733) is [5-[[(2S)-2,3-dinitrooxypropoxy]methyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate.

What is the SMILES notation for [5-[[(2S)-2,3-dinitrooxypropoxy]methyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate?

The canonical SMILES for [5-[[(2S)-2,3-dinitrooxypropoxy]methyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate is CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)OCc1oc(=O)oc1COC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])C(C)C.

What is the InChIKey of [5-[[(2S)-2,3-dinitrooxypropoxy]methyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate?

The InChIKey is MRWSYCAZHMNFOD-IADCTJSHSA-N. The full InChI is InChI=1S/C32H37N7O13/c1-4-5-10-28(40)37(15-21-11-13-22(14-12-21)24-8-6-7-9-25(24)30-33-35-36-34-30)29(20(2)3)31(41)48-19-27-26(50-32(42)51-27)18-47-16-23(52-39(45)46)17-49-38(43)44/h6-9,11-14,20,23,29H,4-5,10,15-19H2,1-3H3,(H,33,34,35,36)/t23-,29-/m0/s1.

What are the key properties of [5-[[(2S)-2,3-dinitrooxypropoxy]methyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate?

[5-[[(2S)-2,3-dinitrooxypropoxy]methyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate has a molecular weight of 727.68 g/mol, XLogP of 3.67, 21 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2S)-2,3-dinitrooxypropoxy]methyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate is sourced from PubChem (CID 44815733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).