tert-butyl 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;2,2,2-trifluoroacetic acid

C31H40F3N5O11S2 — CID 162316642

IUPACtert-butyl 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1c(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C29H39N5O9S2.C2HF3O2/c1-20-24(23-8-6-7-9-25(23)34(20)28(36)43-29(2,3)4)19-42-21-10-12-22(13-11-21)45(40,41)30-18-26(27(35)31-37)32-14-16-33(17-15-32)44(5,38)39;3-2(4,5)1(6)7/h6-13,26,30,37H,14-19H2,1-5H3,(H,31,35);(H,6,7)/t26-;/m0./s1
InChIKeyMYFSXDWWQBBBNO-SNYZSRNZSA-N
MW779.81 g/mol
LogP2.67
Rot. Bonds10

About tert-butyl 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 162316642) has the molecular formula C31H40F3N5O11S2 and a molecular weight of 779.81 g/mol. Its IUPAC name is tert-butyl 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID162316642
Molecular FormulaC31H40F3N5O11S2
Molecular Weight779.81 g/mol
Exact Mass779.21
IUPAC Nametert-butyl 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1c(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C29H39N5O9S2.C2HF3O2/c1-20-24(23-8-6-7-9-25(23)34(20)28(36)43-29(2,3)4)19-42-21-10-12-22(13-11-21)45(40,41)30-18-26(27(35)31-37)32-14-16-33(17-15-32)44(5,38)39;3-2(4,5)1(6)7/h6-13,26,30,37H,14-19H2,1-5H3,(H,31,35);(H,6,7)/t26-;/m0./s1
InChIKeyMYFSXDWWQBBBNO-SNYZSRNZSA-N
XLogP2.67
TPSA213.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.81
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;2,2,2-trifluoroacetic acid (CID 162316642) is tert-butyl 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;2,2,2-trifluoroacetic acid is Cc1c(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is MYFSXDWWQBBBNO-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H39N5O9S2.C2HF3O2/c1-20-24(23-8-6-7-9-25(23)34(20)28(36)43-29(2,3)4)19-42-21-10-12-22(13-11-21)45(40,41)30-18-26(27(35)31-37)32-14-16-33(17-15-32)44(5,38)39;3-2(4,5)1(6)7/h6-13,26,30,37H,14-19H2,1-5H3,(H,31,35);(H,6,7)/t26-;/m0./s1.
What are the key properties of tert-butyl 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 779.81 g/mol, XLogP of 2.67, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162316642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).