[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl N-[2-[[2-[[2-[[2-[[2-[(Z)-(1-methylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate

C41H75N9O14S2 — CID 138630332

IUPAC[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl N-[2-[[2-[[2-[[2-[[2-[(Z)-(1-methylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate
SMILESCSC/C(CSC(C)C)=N/OCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCNC(=O)OCc1cn(CCOCCOCCOCCOCCOCCOCCOCCC(C)(C)C)nn1
InChIInChI=1S/C41H75N9O14S2/c1-33(2)66-32-35(31-65-6)48-64-30-39(54)46-27-38(53)45-26-37(52)44-25-36(51)42-8-9-43-40(55)63-29-34-28-50(49-47-34)10-12-57-14-16-59-18-20-61-22-24-62-23-21-60-19-17-58-15-13-56-11-7-41(3,4)5/h28,33H,7-27,29-32H2,1-6H3,(H,42,51)(H,43,55)(H,44,52)(H,45,53)(H,46,54)/b48-35-
InChIKeyFOVVYFGQGRPKBO-HIARGPHVSA-N
MW982.23 g/mol
LogP0.40
Rot. Bonds42

About [1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl N-[2-[[2-[[2-[[2-[[2-[(Z)-(1-methylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate

[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl N-[2-[[2-[[2-[[2-[[2-[(Z)-(1-methylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate (PubChem CID 138630332) has the molecular formula C41H75N9O14S2 and a molecular weight of 982.23 g/mol. Its IUPAC name is [1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl N-[2-[[2-[[2-[[2-[[2-[(Z)-(1-methylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Name[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl N-[2-[[2-[[2-[[2-[[2-[(Z)-(1-methylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate
PubChem CID138630332
Molecular FormulaC41H75N9O14S2
Molecular Weight982.23 g/mol
Exact Mass981.49
IUPAC Name[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl N-[2-[[2-[[2-[[2-[[2-[(Z)-(1-methylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate
SMILESCSC/C(CSC(C)C)=N/OCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCNC(=O)OCc1cn(CCOCCOCCOCCOCCOCCOCCOCCC(C)(C)C)nn1
InChIInChI=1S/C41H75N9O14S2/c1-33(2)66-32-35(31-65-6)48-64-30-39(54)46-27-38(53)45-26-37(52)44-25-36(51)42-8-9-43-40(55)63-29-34-28-50(49-47-34)10-12-57-14-16-59-18-20-61-22-24-62-23-21-60-19-17-58-15-13-56-11-7-41(3,4)5/h28,33H,7-27,29-32H2,1-6H3,(H,42,51)(H,43,55)(H,44,52)(H,45,53)(H,46,54)/b48-35-
InChIKeyFOVVYFGQGRPKBO-HIARGPHVSA-N
XLogP0.40
TPSA271.64 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds42
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.23
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl N-[2-[[2-[[2-[[2-[[2-[(Z)-(1-methylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate?
The IUPAC name of [1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl N-[2-[[2-[[2-[[2-[[2-[(Z)-(1-methylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate (CID 138630332) is [1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl N-[2-[[2-[[2-[[2-[[2-[(Z)-(1-methylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate.
What is the SMILES notation for [1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl N-[2-[[2-[[2-[[2-[[2-[(Z)-(1-methylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate?
The canonical SMILES for [1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl N-[2-[[2-[[2-[[2-[[2-[(Z)-(1-methylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate is CSC/C(CSC(C)C)=N/OCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCNC(=O)OCc1cn(CCOCCOCCOCCOCCOCCOCCOCCC(C)(C)C)nn1.
What is the InChIKey of [1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl N-[2-[[2-[[2-[[2-[[2-[(Z)-(1-methylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate?
The InChIKey is FOVVYFGQGRPKBO-HIARGPHVSA-N. The full InChI is InChI=1S/C41H75N9O14S2/c1-33(2)66-32-35(31-65-6)48-64-30-39(54)46-27-38(53)45-26-37(52)44-25-36(51)42-8-9-43-40(55)63-29-34-28-50(49-47-34)10-12-57-14-16-59-18-20-61-22-24-62-23-21-60-19-17-58-15-13-56-11-7-41(3,4)5/h28,33H,7-27,29-32H2,1-6H3,(H,42,51)(H,43,55)(H,44,52)(H,45,53)(H,46,54)/b48-35-.
What are the key properties of [1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl N-[2-[[2-[[2-[[2-[[2-[(Z)-(1-methylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate?
[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl N-[2-[[2-[[2-[[2-[[2-[(Z)-(1-methylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate has a molecular weight of 982.23 g/mol, XLogP of 0.40, 42 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl N-[2-[[2-[[2-[[2-[[2-[(Z)-(1-methylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 138630332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).