2-(2-nitrooxyethylsulfanyl)ethyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate

C27H39N3O8S — CID 11203840

About 2-(2-nitrooxyethylsulfanyl)ethyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate

2-(2-nitrooxyethylsulfanyl)ethyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate (PubChem CID 11203840) has the molecular formula C27H39N3O8S and a molecular weight of 565.69 g/mol. Its IUPAC name is 2-(2-nitrooxyethylsulfanyl)ethyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: 2-(2-nitrooxyethylsulfanyl)ethyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
• PubChem CID: 11203840
• Molecular Formula: C27H39N3O8S
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.25
• IUPAC Name: 2-(2-nitrooxyethylsulfanyl)ethyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
• SMILES: CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)OCCSCCO[N+](=O)[O-])CC2CCCC21
• InChI: InChI=1S/C27H39N3O8S/c1-3-36-26(32)22(13-12-20-8-5-4-6-9-20)28-19(2)25(31)29-23-11-7-10-21(23)18-24(29)27(33)37-14-16-39-17-15-38-30(34)35/h4-6,8-9,19,21-24,28H,3,7,10-18H2,1-2H3
• InChIKey: PZABAFKOYJGZRH-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 137.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 2-(2-nitrooxyethylsulfanyl)ethyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?

The IUPAC name of 2-(2-nitrooxyethylsulfanyl)ethyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate (CID 11203840) is 2-(2-nitrooxyethylsulfanyl)ethyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate.

What is the SMILES notation for 2-(2-nitrooxyethylsulfanyl)ethyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?

The canonical SMILES for 2-(2-nitrooxyethylsulfanyl)ethyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate is CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)OCCSCCO[N+](=O)[O-])CC2CCCC21.

What is the InChIKey of 2-(2-nitrooxyethylsulfanyl)ethyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?

The InChIKey is PZABAFKOYJGZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O8S/c1-3-36-26(32)22(13-12-20-8-5-4-6-9-20)28-19(2)25(31)29-23-11-7-10-21(23)18-24(29)27(33)37-14-16-39-17-15-38-30(34)35/h4-6,8-9,19,21-24,28H,3,7,10-18H2,1-2H3.

What are the key properties of 2-(2-nitrooxyethylsulfanyl)ethyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?

2-(2-nitrooxyethylsulfanyl)ethyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 565.69 g/mol, XLogP of 2.78, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-nitrooxyethylsulfanyl)ethyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 11203840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).