2-[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]sulfanylethyl acetate

C42H76N8O19S — CID 134274197

IUPAC2-[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]sulfanylethyl acetate
SMILESCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](CSCCOC(C)=O)C(=O)NCC(=O)N[C@H](CO)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O
InChIInChI=1S/C42H76N8O19S/c1-32(52)44-7-3-11-61-15-19-65-20-16-63-13-5-9-46-39(57)29-68-30-40(58)50-35(31-70-24-23-69-33(2)53)42(60)48-25-37(55)49-34(26-51)41(59)47-10-6-14-64-18-22-66-21-17-62-12-4-8-45-38(56)28-67-27-36(43)54/h34-35,51H,3-31H2,1-2H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,59)(H,48,60)(H,49,55)(H,50,58)/t34-,35+/m1/s1
InChIKeyXBZLLMTZOZLERK-GPOMZPHUSA-N
MW1029.17 g/mol
LogP-4.98
Rot. Bonds48

About 2-[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]sulfanylethyl acetate

2-[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]sulfanylethyl acetate (PubChem CID 134274197) has the molecular formula C42H76N8O19S and a molecular weight of 1029.17 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]sulfanylethyl acetate.

Molecular Properties

Compound Name2-[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]sulfanylethyl acetate
PubChem CID134274197
Molecular FormulaC42H76N8O19S
Molecular Weight1029.17 g/mol
Exact Mass1028.49
IUPAC Name2-[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]sulfanylethyl acetate
SMILESCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](CSCCOC(C)=O)C(=O)NCC(=O)N[C@H](CO)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O
InChIInChI=1S/C42H76N8O19S/c1-32(52)44-7-3-11-61-15-19-65-20-16-63-13-5-9-46-39(57)29-68-30-40(58)50-35(31-70-24-23-69-33(2)53)42(60)48-25-37(55)49-34(26-51)41(59)47-10-6-14-64-18-22-66-21-17-62-12-4-8-45-38(56)28-67-27-36(43)54/h34-35,51H,3-31H2,1-2H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,59)(H,48,60)(H,49,55)(H,50,58)/t34-,35+/m1/s1
InChIKeyXBZLLMTZOZLERK-GPOMZPHUSA-N
XLogP-4.98
TPSA367.16 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds48
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.17
LogP ≤ 5-4.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]sulfanylethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]sulfanylethyl acetate?
The IUPAC name of 2-[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]sulfanylethyl acetate (CID 134274197) is 2-[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]sulfanylethyl acetate.
What is the SMILES notation for 2-[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]sulfanylethyl acetate?
The canonical SMILES for 2-[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]sulfanylethyl acetate is CC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](CSCCOC(C)=O)C(=O)NCC(=O)N[C@H](CO)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O.
What is the InChIKey of 2-[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]sulfanylethyl acetate?
The InChIKey is XBZLLMTZOZLERK-GPOMZPHUSA-N. The full InChI is InChI=1S/C42H76N8O19S/c1-32(52)44-7-3-11-61-15-19-65-20-16-63-13-5-9-46-39(57)29-68-30-40(58)50-35(31-70-24-23-69-33(2)53)42(60)48-25-37(55)49-34(26-51)41(59)47-10-6-14-64-18-22-66-21-17-62-12-4-8-45-38(56)28-67-27-36(43)54/h34-35,51H,3-31H2,1-2H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,59)(H,48,60)(H,49,55)(H,50,58)/t34-,35+/m1/s1.
What are the key properties of 2-[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]sulfanylethyl acetate?
2-[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]sulfanylethyl acetate has a molecular weight of 1029.17 g/mol, XLogP of -4.98, 48 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]sulfanylethyl acetate is sourced from PubChem (CID 134274197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).