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

C29H47N5O4S — CID 118284602

IUPAC2-aminooxy-N-[6-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-6-oxohexyl]acetamide
SMILESCC(C)(C)Cc1c(SC(C)(C)C)[nH]c2c(N3CCN(C(=O)CCCCCNC(=O)CON)CC3)c(O)ccc12
InChIInChI=1S/C29H47N5O4S/c1-28(2,3)18-21-20-11-12-22(35)26(25(20)32-27(21)39-29(4,5)6)34-16-14-33(15-17-34)24(37)10-8-7-9-13-31-23(36)19-38-30/h11-12,32,35H,7-10,13-19,30H2,1-6H3,(H,31,36)
InChIKeyUVSBZCMHPPNBDU-UHFFFAOYSA-N
MW561.79 g/mol
LogP4.57
Rot. Bonds11

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

2-aminooxy-N-[6-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-6-oxohexyl]acetamide (PubChem CID 118284602) has the molecular formula C29H47N5O4S and a molecular weight of 561.79 g/mol. Its IUPAC name is 2-aminooxy-N-[6-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-6-oxohexyl]acetamide.

Molecular Properties

Compound Name2-aminooxy-N-[6-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-6-oxohexyl]acetamide
PubChem CID118284602
Molecular FormulaC29H47N5O4S
Molecular Weight561.79 g/mol
Exact Mass561.33
IUPAC Name2-aminooxy-N-[6-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-6-oxohexyl]acetamide
SMILESCC(C)(C)Cc1c(SC(C)(C)C)[nH]c2c(N3CCN(C(=O)CCCCCNC(=O)CON)CC3)c(O)ccc12
InChIInChI=1S/C29H47N5O4S/c1-28(2,3)18-21-20-11-12-22(35)26(25(20)32-27(21)39-29(4,5)6)34-16-14-33(15-17-34)24(37)10-8-7-9-13-31-23(36)19-38-30/h11-12,32,35H,7-10,13-19,30H2,1-6H3,(H,31,36)
InChIKeyUVSBZCMHPPNBDU-UHFFFAOYSA-N
XLogP4.57
TPSA123.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.79
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[6-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-6-oxohexyl]acetamide?
The IUPAC name of 2-aminooxy-N-[6-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-6-oxohexyl]acetamide (CID 118284602) is 2-aminooxy-N-[6-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-6-oxohexyl]acetamide.
What is the SMILES notation for 2-aminooxy-N-[6-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-6-oxohexyl]acetamide?
The canonical SMILES for 2-aminooxy-N-[6-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-6-oxohexyl]acetamide is CC(C)(C)Cc1c(SC(C)(C)C)[nH]c2c(N3CCN(C(=O)CCCCCNC(=O)CON)CC3)c(O)ccc12.
What is the InChIKey of 2-aminooxy-N-[6-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-6-oxohexyl]acetamide?
The InChIKey is UVSBZCMHPPNBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N5O4S/c1-28(2,3)18-21-20-11-12-22(35)26(25(20)32-27(21)39-29(4,5)6)34-16-14-33(15-17-34)24(37)10-8-7-9-13-31-23(36)19-38-30/h11-12,32,35H,7-10,13-19,30H2,1-6H3,(H,31,36).
What are the key properties of 2-aminooxy-N-[6-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-6-oxohexyl]acetamide?
2-aminooxy-N-[6-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-6-oxohexyl]acetamide has a molecular weight of 561.79 g/mol, XLogP of 4.57, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooxy-N-[6-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-6-oxohexyl]acetamide is sourced from PubChem (CID 118284602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).