N-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide

C27H35N5O6S — CID 88584775

IUPACN-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide
SMILESCCCS(=O)(=O)N1CCN([C@@H](CNC(=O)c2ccc(OCc3c(C)[nH]c4ccccc34)cc2)C(=O)NO)CC1
InChIInChI=1S/C27H35N5O6S/c1-3-16-39(36,37)32-14-12-31(13-15-32)25(27(34)30-35)17-28-26(33)20-8-10-21(11-9-20)38-18-23-19(2)29-24-7-5-4-6-22(23)24/h4-11,25,29,35H,3,12-18H2,1-2H3,(H,28,33)(H,30,34)/t25-/m0/s1
InChIKeyGIUDSUWWMCENIJ-VWLOTQADSA-N
MW557.67 g/mol
LogP2.02
Rot. Bonds11

About N-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide

N-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide (PubChem CID 88584775) has the molecular formula C27H35N5O6S and a molecular weight of 557.67 g/mol. Its IUPAC name is N-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide
PubChem CID88584775
Molecular FormulaC27H35N5O6S
Molecular Weight557.67 g/mol
Exact Mass557.23
IUPAC NameN-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide
SMILESCCCS(=O)(=O)N1CCN([C@@H](CNC(=O)c2ccc(OCc3c(C)[nH]c4ccccc34)cc2)C(=O)NO)CC1
InChIInChI=1S/C27H35N5O6S/c1-3-16-39(36,37)32-14-12-31(13-15-32)25(27(34)30-35)17-28-26(33)20-8-10-21(11-9-20)38-18-23-19(2)29-24-7-5-4-6-22(23)24/h4-11,25,29,35H,3,12-18H2,1-2H3,(H,28,33)(H,30,34)/t25-/m0/s1
InChIKeyGIUDSUWWMCENIJ-VWLOTQADSA-N
XLogP2.02
TPSA144.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 N-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide?
The IUPAC name of N-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide (CID 88584775) is N-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide.
What is the SMILES notation for N-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide?
The canonical SMILES for N-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide is CCCS(=O)(=O)N1CCN([C@@H](CNC(=O)c2ccc(OCc3c(C)[nH]c4ccccc34)cc2)C(=O)NO)CC1.
What is the InChIKey of N-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide?
The InChIKey is GIUDSUWWMCENIJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35N5O6S/c1-3-16-39(36,37)32-14-12-31(13-15-32)25(27(34)30-35)17-28-26(33)20-8-10-21(11-9-20)38-18-23-19(2)29-24-7-5-4-6-22(23)24/h4-11,25,29,35H,3,12-18H2,1-2H3,(H,28,33)(H,30,34)/t25-/m0/s1.
What are the key properties of N-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide?
N-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide has a molecular weight of 557.67 g/mol, XLogP of 2.02, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide is sourced from PubChem (CID 88584775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).