ethyl 2-[2-[[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-hydroxyethyl)amino]acetate

C42H76N8O16S — CID 135302288

IUPACethyl 2-[2-[[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-hydroxyethyl)amino]acetate
SMILESCCNC(=O)SCCC(=O)N(CCNC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)CCNC(=O)CN(CCN(CC(=O)OCC)CC(O)OCC)CC(=O)OCC
InChIInChI=1S/C42H76N8O16S/c1-8-43-42(60)67-24-15-35(53)50(18-16-44-33(51)25-46(27-36(54)61-9-2)20-22-48(29-38(56)63-11-4)30-39(57)64-12-5)19-17-45-34(52)26-47(28-37(55)62-10-3)21-23-49(31-40(58)65-13-6)32-41(59)66-14-7/h38,56H,8-32H2,1-7H3,(H,43,60)(H,44,51)(H,45,52)
InChIKeyPUSUVMHHFQMMDO-UHFFFAOYSA-N
MW981.18 g/mol
LogP-1.72
Rot. Bonds39

About ethyl 2-[2-[[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-hydroxyethyl)amino]acetate

ethyl 2-[2-[[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-hydroxyethyl)amino]acetate (PubChem CID 135302288) has the molecular formula C42H76N8O16S and a molecular weight of 981.18 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-hydroxyethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-hydroxyethyl)amino]acetate
PubChem CID135302288
Molecular FormulaC42H76N8O16S
Molecular Weight981.18 g/mol
Exact Mass980.51
IUPAC Nameethyl 2-[2-[[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-hydroxyethyl)amino]acetate
SMILESCCNC(=O)SCCC(=O)N(CCNC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)CCNC(=O)CN(CCN(CC(=O)OCC)CC(O)OCC)CC(=O)OCC
InChIInChI=1S/C42H76N8O16S/c1-8-43-42(60)67-24-15-35(53)50(18-16-44-33(51)25-46(27-36(54)61-9-2)20-22-48(29-38(56)63-11-4)30-39(57)64-12-5)19-17-45-34(52)26-47(28-37(55)62-10-3)21-23-49(31-40(58)65-13-6)32-41(59)66-14-7/h38,56H,8-32H2,1-7H3,(H,43,60)(H,44,51)(H,45,52)
InChIKeyPUSUVMHHFQMMDO-UHFFFAOYSA-N
XLogP-1.72
TPSA281.53 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds39
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.18
LogP ≤ 5-1.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-hydroxyethyl)amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-hydroxyethyl)amino]acetate?
The IUPAC name of ethyl 2-[2-[[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-hydroxyethyl)amino]acetate (CID 135302288) is ethyl 2-[2-[[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-hydroxyethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-hydroxyethyl)amino]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-hydroxyethyl)amino]acetate is CCNC(=O)SCCC(=O)N(CCNC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)CCNC(=O)CN(CCN(CC(=O)OCC)CC(O)OCC)CC(=O)OCC.
What is the InChIKey of ethyl 2-[2-[[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-hydroxyethyl)amino]acetate?
The InChIKey is PUSUVMHHFQMMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76N8O16S/c1-8-43-42(60)67-24-15-35(53)50(18-16-44-33(51)25-46(27-36(54)61-9-2)20-22-48(29-38(56)63-11-4)30-39(57)64-12-5)19-17-45-34(52)26-47(28-37(55)62-10-3)21-23-49(31-40(58)65-13-6)32-41(59)66-14-7/h38,56H,8-32H2,1-7H3,(H,43,60)(H,44,51)(H,45,52).
What are the key properties of ethyl 2-[2-[[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-hydroxyethyl)amino]acetate?
ethyl 2-[2-[[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-hydroxyethyl)amino]acetate has a molecular weight of 981.18 g/mol, XLogP of -1.72, 39 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-hydroxyethyl)amino]acetate is sourced from PubChem (CID 135302288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).