N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide

C29H43N3O9S2 — CID 146613013

IUPACN-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
SMILESCC(O)(COCCOCCOCCOCCO)c1nc(CO)c(S(N)(=O)=NC(=O)Cc2c3c(cc4c2CCC4)CCC3)s1
InChIInChI=1S/C29H43N3O9S2/c1-29(36,19-41-15-14-40-13-12-39-11-10-38-9-8-33)28-31-25(18-34)27(42-28)43(30,37)32-26(35)17-24-22-6-2-4-20(22)16-21-5-3-7-23(21)24/h16,33-34,36H,2-15,17-19H2,1H3,(H2,30,32,35,37)
InChIKeyMGUWODWJLIXXFZ-UHFFFAOYSA-N
MW641.81 g/mol
LogP1.35
Rot. Bonds18

About N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide

N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide (PubChem CID 146613013) has the molecular formula C29H43N3O9S2 and a molecular weight of 641.81 g/mol. Its IUPAC name is N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide.

Molecular Properties

Compound NameN-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
PubChem CID146613013
Molecular FormulaC29H43N3O9S2
Molecular Weight641.81 g/mol
Exact Mass641.24
IUPAC NameN-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
SMILESCC(O)(COCCOCCOCCOCCO)c1nc(CO)c(S(N)(=O)=NC(=O)Cc2c3c(cc4c2CCC4)CCC3)s1
InChIInChI=1S/C29H43N3O9S2/c1-29(36,19-41-15-14-40-13-12-39-11-10-38-9-8-33)28-31-25(18-34)27(42-28)43(30,37)32-26(35)17-24-22-6-2-4-20(22)16-21-5-3-7-23(21)24/h16,33-34,36H,2-15,17-19H2,1H3,(H2,30,32,35,37)
InChIKeyMGUWODWJLIXXFZ-UHFFFAOYSA-N
XLogP1.35
TPSA183.02 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.81
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
The IUPAC name of N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide (CID 146613013) is N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide.
What is the SMILES notation for N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
The canonical SMILES for N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide is CC(O)(COCCOCCOCCOCCO)c1nc(CO)c(S(N)(=O)=NC(=O)Cc2c3c(cc4c2CCC4)CCC3)s1.
What is the InChIKey of N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
The InChIKey is MGUWODWJLIXXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O9S2/c1-29(36,19-41-15-14-40-13-12-39-11-10-38-9-8-33)28-31-25(18-34)27(42-28)43(30,37)32-26(35)17-24-22-6-2-4-20(22)16-21-5-3-7-23(21)24/h16,33-34,36H,2-15,17-19H2,1H3,(H2,30,32,35,37).
What are the key properties of N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide has a molecular weight of 641.81 g/mol, XLogP of 1.35, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide is sourced from PubChem (CID 146613013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).