2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate

C20H36N4O7S10 — CID 58671383

IUPAC2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate
SMILESO=C(/C=N\CSCSCSCNC(=O)SCSCSCS(=O)/C=N\CSCSCSCNC(=O)OCCO)CCO
InChIInChI=1S/C20H36N4O7S10/c25-2-1-18(27)5-21-6-32-11-36-14-35-9-24-20(29)40-16-38-15-39-17-41(30)10-22-7-33-12-37-13-34-8-23-19(28)31-4-3-26/h5,10,25-26H,1-4,6-9,11-17H2,(H,23,28)(H,24,29)/b21-5-,22-10-
InChIKeySSYSGEYTJAJUQX-JWIQRVROSA-N
MW765.20 g/mol
LogP4.35
Rot. Bonds28

About 2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate

2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate (PubChem CID 58671383) has the molecular formula C20H36N4O7S10 and a molecular weight of 765.20 g/mol. Its IUPAC name is 2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate.

Molecular Properties

Compound Name2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate
PubChem CID58671383
Molecular FormulaC20H36N4O7S10
Molecular Weight765.20 g/mol
Exact Mass763.98
IUPAC Name2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate
SMILESO=C(/C=N\CSCSCSCNC(=O)SCSCSCS(=O)/C=N\CSCSCSCNC(=O)OCCO)CCO
InChIInChI=1S/C20H36N4O7S10/c25-2-1-18(27)5-21-6-32-11-36-14-35-9-24-20(29)40-16-38-15-39-17-41(30)10-22-7-33-12-37-13-34-8-23-19(28)31-4-3-26/h5,10,25-26H,1-4,6-9,11-17H2,(H,23,28)(H,24,29)/b21-5-,22-10-
InChIKeySSYSGEYTJAJUQX-JWIQRVROSA-N
XLogP4.35
TPSA166.75 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.20
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate?
The IUPAC name of 2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate (CID 58671383) is 2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate.
What is the SMILES notation for 2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate?
The canonical SMILES for 2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate is O=C(/C=N\CSCSCSCNC(=O)SCSCSCS(=O)/C=N\CSCSCSCNC(=O)OCCO)CCO.
What is the InChIKey of 2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate?
The InChIKey is SSYSGEYTJAJUQX-JWIQRVROSA-N. The full InChI is InChI=1S/C20H36N4O7S10/c25-2-1-18(27)5-21-6-32-11-36-14-35-9-24-20(29)40-16-38-15-39-17-41(30)10-22-7-33-12-37-13-34-8-23-19(28)31-4-3-26/h5,10,25-26H,1-4,6-9,11-17H2,(H,23,28)(H,24,29)/b21-5-,22-10-.
What are the key properties of 2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate?
2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate has a molecular weight of 765.20 g/mol, XLogP of 4.35, 28 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate is sourced from PubChem (CID 58671383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).