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

C33H41F6N5O13S2 — CID 51346726

IUPACtert-butyl 3-[[4-[[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;bis(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.O=C(O)C(F)(F)F
InChIInChI=1S/C29H39N5O9S2.2C2HF3O2/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;2*3-2(4,5)1(6)7/h6-13,26,30,37H,14-19H2,1-5H3,(H,31,35);2*(H,6,7)/t26-;;/m1../s1
InChIKeyRJIFYSWBMSISHJ-FBHGDYMESA-N
MW893.83 g/mol
LogP3.31
Rot. Bonds10

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

tert-butyl 3-[[4-[[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 51346726) has the molecular formula C33H41F6N5O13S2 and a molecular weight of 893.83 g/mol. Its IUPAC name is tert-butyl 3-[[4-[[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nametert-butyl 3-[[4-[[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID51346726
Molecular FormulaC33H41F6N5O13S2
Molecular Weight893.83 g/mol
Exact Mass893.20
IUPAC Nametert-butyl 3-[[4-[[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;bis(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.O=C(O)C(F)(F)F
InChIInChI=1S/C29H39N5O9S2.2C2HF3O2/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;2*3-2(4,5)1(6)7/h6-13,26,30,37H,14-19H2,1-5H3,(H,31,35);2*(H,6,7)/t26-;;/m1../s1
InChIKeyRJIFYSWBMSISHJ-FBHGDYMESA-N
XLogP3.31
TPSA251.18 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.83
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of tert-butyl 3-[[4-[[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 51346726) is tert-butyl 3-[[4-[[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for tert-butyl 3-[[4-[[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for tert-butyl 3-[[4-[[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;bis(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.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[[4-[[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RJIFYSWBMSISHJ-FBHGDYMESA-N. The full InChI is InChI=1S/C29H39N5O9S2.2C2HF3O2/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;2*3-2(4,5)1(6)7/h6-13,26,30,37H,14-19H2,1-5H3,(H,31,35);2*(H,6,7)/t26-;;/m1../s1.
What are the key properties of tert-butyl 3-[[4-[[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
tert-butyl 3-[[4-[[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 893.83 g/mol, XLogP of 3.31, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 51346726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).