[4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate

C33H55N3O5S2 — CID 123855607

About [4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate

[4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate (PubChem CID 123855607) has the molecular formula C33H55N3O5S2 and a molecular weight of 637.95 g/mol. Its IUPAC name is [4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 123855607
• Molecular Formula: C33H55N3O5S2
• Molecular Weight: 637.95 g/mol
• Exact Mass: 637.36
• IUPAC Name: [4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSSCCN
• InChI: InChI=1S/C33H55N3O5S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(38)41-28-33(2,3)31(39)32(40)36-24-22-29(37)35-25-27-43-42-26-23-34/h5-6,8-9,11-12,14-15,17-18,31,39H,4,7,10,13,16,19-28,34H2,1-3H3,(H,35,37)(H,36,40)
• InChIKey: BOLFMMIBTOFQDB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 130.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.95
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate (CID 123855607) is [4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSSCCN.

What is the InChIKey of [4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate?

The InChIKey is BOLFMMIBTOFQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3O5S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(38)41-28-33(2,3)31(39)32(40)36-24-22-29(37)35-25-27-43-42-26-23-34/h5-6,8-9,11-12,14-15,17-18,31,39H,4,7,10,13,16,19-28,34H2,1-3H3,(H,35,37)(H,36,40).

What are the key properties of [4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate?

[4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate has a molecular weight of 637.95 g/mol, XLogP of 5.80, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 123855607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).