18-[[4-[2-[2-[3-[2-[2-[3-[[6-(tert-butylamino)-5-(methylsulfanylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

C48H90N6O13S — CID 129308833

About 18-[[4-[2-[2-[3-[2-[2-[3-[[6-(tert-butylamino)-5-(methylsulfanylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[4-[2-[2-[3-[2-[2-[3-[[6-(tert-butylamino)-5-(methylsulfanylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 129308833) has the molecular formula C48H90N6O13S and a molecular weight of 991.34 g/mol. Its IUPAC name is 18-[[4-[2-[2-[3-[2-[2-[3-[[6-(tert-butylamino)-5-(methylsulfanylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[4-[2-[2-[3-[2-[2-[3-[[6-(tert-butylamino)-5-(methylsulfanylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 129308833
• Molecular Formula: C48H90N6O13S
• Molecular Weight: 991.34 g/mol
• Exact Mass: 990.63
• IUPAC Name: 18-[[4-[2-[2-[3-[2-[2-[3-[[6-(tert-butylamino)-5-(methylsulfanylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: CSNC(CCCCNC(=O)CCOCCOCCNC(=O)CCOCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NC(C)(C)C
• InChI: InChI=1S/C48H90N6O13S/c1-48(2,3)53-46(61)39(54-68-4)21-19-20-28-49-42(56)26-31-64-35-38-67-34-30-51-43(57)27-32-65-36-37-66-33-29-50-41(55)25-24-40(47(62)63)52-44(58)22-17-15-13-11-9-7-5-6-8-10-12-14-16-18-23-45(59)60/h39-40,54H,5-38H2,1-4H3,(H,49,56)(H,50,55)(H,51,57)(H,52,58)(H,53,61)(H,59,60)(H,62,63)
• InChIKey: PFOCRNRTWPJOHK-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 269.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 48
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	991.34
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[4-[2-[2-[3-[2-[2-[3-[[6-(tert-butylamino)-5-(methylsulfanylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[4-[2-[2-[3-[2-[2-[3-[[6-(tert-butylamino)-5-(methylsulfanylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 129308833) is 18-[[4-[2-[2-[3-[2-[2-[3-[[6-(tert-butylamino)-5-(methylsulfanylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[4-[2-[2-[3-[2-[2-[3-[[6-(tert-butylamino)-5-(methylsulfanylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[4-[2-[2-[3-[2-[2-[3-[[6-(tert-butylamino)-5-(methylsulfanylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is CSNC(CCCCNC(=O)CCOCCOCCNC(=O)CCOCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NC(C)(C)C.

What is the InChIKey of 18-[[4-[2-[2-[3-[2-[2-[3-[[6-(tert-butylamino)-5-(methylsulfanylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is PFOCRNRTWPJOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H90N6O13S/c1-48(2,3)53-46(61)39(54-68-4)21-19-20-28-49-42(56)26-31-64-35-38-67-34-30-51-43(57)27-32-65-36-37-66-33-29-50-41(55)25-24-40(47(62)63)52-44(58)22-17-15-13-11-9-7-5-6-8-10-12-14-16-18-23-45(59)60/h39-40,54H,5-38H2,1-4H3,(H,49,56)(H,50,55)(H,51,57)(H,52,58)(H,53,61)(H,59,60)(H,62,63).

What are the key properties of 18-[[4-[2-[2-[3-[2-[2-[3-[[6-(tert-butylamino)-5-(methylsulfanylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[4-[2-[2-[3-[2-[2-[3-[[6-(tert-butylamino)-5-(methylsulfanylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 991.34 g/mol, XLogP of 5.18, 48 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[4-[2-[2-[3-[2-[2-[3-[[6-(tert-butylamino)-5-(methylsulfanylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 129308833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).