[6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 3-(nitrooxymethyl)benzoate

C38H58N4O10 — CID 59839028

About [6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 3-(nitrooxymethyl)benzoate

[6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 3-(nitrooxymethyl)benzoate (PubChem CID 59839028) has the molecular formula C38H58N4O10 and a molecular weight of 730.90 g/mol. Its IUPAC name is [6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 3-(nitrooxymethyl)benzoate.

Molecular Properties

• Compound Name: [6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 3-(nitrooxymethyl)benzoate
• PubChem CID: 59839028
• Molecular Formula: C38H58N4O10
• Molecular Weight: 730.90 g/mol
• Exact Mass: 730.42
• IUPAC Name: [6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 3-(nitrooxymethyl)benzoate
• SMILES: COCCCOc1cc(CC(CC(N)C(CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)OC(=O)c2cccc(CO[N+](=O)[O-])c2)C(C)C)ccc1OC
• InChI: InChI=1S/C38H58N4O10/c1-24(2)29(17-26-13-14-32(49-8)34(19-26)50-16-10-15-48-7)20-31(39)33(21-30(25(3)4)35(43)41-23-38(5,6)37(40)45)52-36(44)28-12-9-11-27(18-28)22-51-42(46)47/h9,11-14,18-19,24-25,29-31,33H,10,15-17,20-23,39H2,1-8H3,(H2,40,45)(H,41,43)
• InChIKey: OJDPHNVSRKFSMZ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 204.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.90
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 [6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 3-(nitrooxymethyl)benzoate?

The IUPAC name of [6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 3-(nitrooxymethyl)benzoate (CID 59839028) is [6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 3-(nitrooxymethyl)benzoate.

What is the SMILES notation for [6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 3-(nitrooxymethyl)benzoate?

The canonical SMILES for [6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 3-(nitrooxymethyl)benzoate is COCCCOc1cc(CC(CC(N)C(CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)OC(=O)c2cccc(CO[N+](=O)[O-])c2)C(C)C)ccc1OC.

What is the InChIKey of [6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 3-(nitrooxymethyl)benzoate?

The InChIKey is OJDPHNVSRKFSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N4O10/c1-24(2)29(17-26-13-14-32(49-8)34(19-26)50-16-10-15-48-7)20-31(39)33(21-30(25(3)4)35(43)41-23-38(5,6)37(40)45)52-36(44)28-12-9-11-27(18-28)22-51-42(46)47/h9,11-14,18-19,24-25,29-31,33H,10,15-17,20-23,39H2,1-8H3,(H2,40,45)(H,41,43).

What are the key properties of [6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 3-(nitrooxymethyl)benzoate?

[6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 3-(nitrooxymethyl)benzoate has a molecular weight of 730.90 g/mol, XLogP of 4.87, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 3-(nitrooxymethyl)benzoate is sourced from PubChem (CID 59839028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).