2-aminooxy-N-[4-[4-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]piperazin-1-yl]-4-oxobutyl]acetamide

C28H45N5O4S — CID 118284630

IUPAC2-aminooxy-N-[4-[4-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]piperazin-1-yl]-4-oxobutyl]acetamide
SMILESCC(C)(C)Cc1c(SC(C)(C)C)[nH]c2c(CN3CCN(C(=O)CCCNC(=O)CON)CC3)c(O)ccc12
InChIInChI=1S/C28H45N5O4S/c1-27(2,3)16-20-19-9-10-22(34)21(25(19)31-26(20)38-28(4,5)6)17-32-12-14-33(15-13-32)24(36)8-7-11-30-23(35)18-37-29/h9-10,31,34H,7-8,11-18,29H2,1-6H3,(H,30,35)
InChIKeyVWSJKCGUNVFBOV-UHFFFAOYSA-N
MW547.77 g/mol
LogP3.78
Rot. Bonds10

About 2-aminooxy-N-[4-[4-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]piperazin-1-yl]-4-oxobutyl]acetamide

2-aminooxy-N-[4-[4-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]piperazin-1-yl]-4-oxobutyl]acetamide (PubChem CID 118284630) has the molecular formula C28H45N5O4S and a molecular weight of 547.77 g/mol. Its IUPAC name is 2-aminooxy-N-[4-[4-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]piperazin-1-yl]-4-oxobutyl]acetamide.

Molecular Properties

Compound Name2-aminooxy-N-[4-[4-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]piperazin-1-yl]-4-oxobutyl]acetamide
PubChem CID118284630
Molecular FormulaC28H45N5O4S
Molecular Weight547.77 g/mol
Exact Mass547.32
IUPAC Name2-aminooxy-N-[4-[4-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]piperazin-1-yl]-4-oxobutyl]acetamide
SMILESCC(C)(C)Cc1c(SC(C)(C)C)[nH]c2c(CN3CCN(C(=O)CCCNC(=O)CON)CC3)c(O)ccc12
InChIInChI=1S/C28H45N5O4S/c1-27(2,3)16-20-19-9-10-22(34)21(25(19)31-26(20)38-28(4,5)6)17-32-12-14-33(15-13-32)24(36)8-7-11-30-23(35)18-37-29/h9-10,31,34H,7-8,11-18,29H2,1-6H3,(H,30,35)
InChIKeyVWSJKCGUNVFBOV-UHFFFAOYSA-N
XLogP3.78
TPSA123.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.77
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-aminooxy-N-[4-[4-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]piperazin-1-yl]-4-oxobutyl]acetamide?
The IUPAC name of 2-aminooxy-N-[4-[4-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]piperazin-1-yl]-4-oxobutyl]acetamide (CID 118284630) is 2-aminooxy-N-[4-[4-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]piperazin-1-yl]-4-oxobutyl]acetamide.
What is the SMILES notation for 2-aminooxy-N-[4-[4-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]piperazin-1-yl]-4-oxobutyl]acetamide?
The canonical SMILES for 2-aminooxy-N-[4-[4-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]piperazin-1-yl]-4-oxobutyl]acetamide is CC(C)(C)Cc1c(SC(C)(C)C)[nH]c2c(CN3CCN(C(=O)CCCNC(=O)CON)CC3)c(O)ccc12.
What is the InChIKey of 2-aminooxy-N-[4-[4-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]piperazin-1-yl]-4-oxobutyl]acetamide?
The InChIKey is VWSJKCGUNVFBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O4S/c1-27(2,3)16-20-19-9-10-22(34)21(25(19)31-26(20)38-28(4,5)6)17-32-12-14-33(15-13-32)24(36)8-7-11-30-23(35)18-37-29/h9-10,31,34H,7-8,11-18,29H2,1-6H3,(H,30,35).
What are the key properties of 2-aminooxy-N-[4-[4-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]piperazin-1-yl]-4-oxobutyl]acetamide?
2-aminooxy-N-[4-[4-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]piperazin-1-yl]-4-oxobutyl]acetamide has a molecular weight of 547.77 g/mol, XLogP of 3.78, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooxy-N-[4-[4-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]piperazin-1-yl]-4-oxobutyl]acetamide is sourced from PubChem (CID 118284630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).