1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate

C31H39N3O9S2 — CID 53340834

About 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate

1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 53340834) has the molecular formula C31H39N3O9S2 and a molecular weight of 661.80 g/mol. Its IUPAC name is 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate
• PubChem CID: 53340834
• Molecular Formula: C31H39N3O9S2
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.21
• IUPAC Name: 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate
• SMILES: CSCCC(NC(=O)C(C)(C)CO[N+](=O)[O-])C(=O)OC(C)OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1
• InChI: InChI=1S/C31H39N3O9S2/c1-21(41-28(35)24(16-19-44-5)32-29(36)31(2,3)20-40-34(38)39)42-30(37)33(4)17-15-26(27-14-9-18-45-27)43-25-13-8-11-22-10-6-7-12-23(22)25/h6-14,18,21,24,26H,15-17,19-20H2,1-5H3,(H,32,36)/t21?,24?,26-/m0/s1
• InChIKey: DTUZSNAKZDYQTP-QVKCHMKDSA-N
• XLogP: 5.84
• TPSA: 146.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate?

The IUPAC name of 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate (CID 53340834) is 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate?

The canonical SMILES for 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)C(C)(C)CO[N+](=O)[O-])C(=O)OC(C)OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1.

What is the InChIKey of 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate?

The InChIKey is DTUZSNAKZDYQTP-QVKCHMKDSA-N. The full InChI is InChI=1S/C31H39N3O9S2/c1-21(41-28(35)24(16-19-44-5)32-29(36)31(2,3)20-40-34(38)39)42-30(37)33(4)17-15-26(27-14-9-18-45-27)43-25-13-8-11-22-10-6-7-12-23(22)25/h6-14,18,21,24,26H,15-17,19-20H2,1-5H3,(H,32,36)/t21?,24?,26-/m0/s1.

What are the key properties of 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate?

1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 661.80 g/mol, XLogP of 5.84, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 53340834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).