2-[2-[(3-but-3-ynoxy-3-oxopropyl)-[3-[(2-ethoxy-2-oxoethyl)amino]propyl]carbamoyl]oxyethyldisulfanyl]ethyl nonanoate;ethane

C30H54N2O8S2 — CID 177012731

About 2-[2-[(3-but-3-ynoxy-3-oxopropyl)-[3-[(2-ethoxy-2-oxoethyl)amino]propyl]carbamoyl]oxyethyldisulfanyl]ethyl nonanoate;ethane

2-[2-[(3-but-3-ynoxy-3-oxopropyl)-[3-[(2-ethoxy-2-oxoethyl)amino]propyl]carbamoyl]oxyethyldisulfanyl]ethyl nonanoate;ethane (PubChem CID 177012731) has the molecular formula C30H54N2O8S2 and a molecular weight of 634.90 g/mol. Its IUPAC name is 2-[2-[(3-but-3-ynoxy-3-oxopropyl)-[3-[(2-ethoxy-2-oxoethyl)amino]propyl]carbamoyl]oxyethyldisulfanyl]ethyl nonanoate;ethane.

Molecular Properties

• Compound Name: 2-[2-[(3-but-3-ynoxy-3-oxopropyl)-[3-[(2-ethoxy-2-oxoethyl)amino]propyl]carbamoyl]oxyethyldisulfanyl]ethyl nonanoate;ethane
• PubChem CID: 177012731
• Molecular Formula: C30H54N2O8S2
• Molecular Weight: 634.90 g/mol
• Exact Mass: 634.33
• IUPAC Name: 2-[2-[(3-but-3-ynoxy-3-oxopropyl)-[3-[(2-ethoxy-2-oxoethyl)amino]propyl]carbamoyl]oxyethyldisulfanyl]ethyl nonanoate;ethane
• SMILES: C#CCCOC(=O)CCN(CCCNCC(=O)OCC)C(=O)OCCSSCCOC(=O)CCCCCCCC.CC
• InChI: InChI=1S/C28H48N2O8S2.C2H6/c1-4-7-9-10-11-12-14-25(31)37-20-22-39-40-23-21-38-28(34)30(18-15-26(32)36-19-8-5-2)17-13-16-29-24-27(33)35-6-3;1-2/h2,29H,4,6-24H2,1,3H3;1-2H3
• InChIKey: VIPBSDBYDQBKRX-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.90
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-but-3-ynoxy-3-oxopropyl)-[3-[(2-ethoxy-2-oxoethyl)amino]propyl]carbamoyl]oxyethyldisulfanyl]ethyl nonanoate;ethane?

The IUPAC name of 2-[2-[(3-but-3-ynoxy-3-oxopropyl)-[3-[(2-ethoxy-2-oxoethyl)amino]propyl]carbamoyl]oxyethyldisulfanyl]ethyl nonanoate;ethane (CID 177012731) is 2-[2-[(3-but-3-ynoxy-3-oxopropyl)-[3-[(2-ethoxy-2-oxoethyl)amino]propyl]carbamoyl]oxyethyldisulfanyl]ethyl nonanoate;ethane.

What is the SMILES notation for 2-[2-[(3-but-3-ynoxy-3-oxopropyl)-[3-[(2-ethoxy-2-oxoethyl)amino]propyl]carbamoyl]oxyethyldisulfanyl]ethyl nonanoate;ethane?

The canonical SMILES for 2-[2-[(3-but-3-ynoxy-3-oxopropyl)-[3-[(2-ethoxy-2-oxoethyl)amino]propyl]carbamoyl]oxyethyldisulfanyl]ethyl nonanoate;ethane is C#CCCOC(=O)CCN(CCCNCC(=O)OCC)C(=O)OCCSSCCOC(=O)CCCCCCCC.CC.

What is the InChIKey of 2-[2-[(3-but-3-ynoxy-3-oxopropyl)-[3-[(2-ethoxy-2-oxoethyl)amino]propyl]carbamoyl]oxyethyldisulfanyl]ethyl nonanoate;ethane?

The InChIKey is VIPBSDBYDQBKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O8S2.C2H6/c1-4-7-9-10-11-12-14-25(31)37-20-22-39-40-23-21-38-28(34)30(18-15-26(32)36-19-8-5-2)17-13-16-29-24-27(33)35-6-3;1-2/h2,29H,4,6-24H2,1,3H3;1-2H3.

What are the key properties of 2-[2-[(3-but-3-ynoxy-3-oxopropyl)-[3-[(2-ethoxy-2-oxoethyl)amino]propyl]carbamoyl]oxyethyldisulfanyl]ethyl nonanoate;ethane?

2-[2-[(3-but-3-ynoxy-3-oxopropyl)-[3-[(2-ethoxy-2-oxoethyl)amino]propyl]carbamoyl]oxyethyldisulfanyl]ethyl nonanoate;ethane has a molecular weight of 634.90 g/mol, XLogP of 5.63, 26 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3-but-3-ynoxy-3-oxopropyl)-[3-[(2-ethoxy-2-oxoethyl)amino]propyl]carbamoyl]oxyethyldisulfanyl]ethyl nonanoate;ethane is sourced from PubChem (CID 177012731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).