tert-butyl 5-[5-[[4-[2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-piperidin-1-ylpentanoate

C32H51N3O9S — CID 91511199

IUPACtert-butyl 5-[5-[[4-[2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-piperidin-1-ylpentanoate
SMILESCCCCS(=O)(=O)NC(Cc1ccc(OCC2CN(CCCC(C(=O)OC(C)(C)C)N3CCCCC3)C(=O)O2)cc1)C(=O)OC
InChIInChI=1S/C32H51N3O9S/c1-6-7-20-45(39,40)33-27(29(36)41-5)21-24-13-15-25(16-14-24)42-23-26-22-35(31(38)43-26)19-11-12-28(30(37)44-32(2,3)4)34-17-9-8-10-18-34/h13-16,26-28,33H,6-12,17-23H2,1-5H3
InChIKeyAAHNKZCPAXYQHN-UHFFFAOYSA-N
MW653.84 g/mol
LogP3.67
Rot. Bonds17

About tert-butyl 5-[5-[[4-[2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-piperidin-1-ylpentanoate

tert-butyl 5-[5-[[4-[2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-piperidin-1-ylpentanoate (PubChem CID 91511199) has the molecular formula C32H51N3O9S and a molecular weight of 653.84 g/mol. Its IUPAC name is tert-butyl 5-[5-[[4-[2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-piperidin-1-ylpentanoate.

Molecular Properties

Compound Nametert-butyl 5-[5-[[4-[2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-piperidin-1-ylpentanoate
PubChem CID91511199
Molecular FormulaC32H51N3O9S
Molecular Weight653.84 g/mol
Exact Mass653.33
IUPAC Nametert-butyl 5-[5-[[4-[2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-piperidin-1-ylpentanoate
SMILESCCCCS(=O)(=O)NC(Cc1ccc(OCC2CN(CCCC(C(=O)OC(C)(C)C)N3CCCCC3)C(=O)O2)cc1)C(=O)OC
InChIInChI=1S/C32H51N3O9S/c1-6-7-20-45(39,40)33-27(29(36)41-5)21-24-13-15-25(16-14-24)42-23-26-22-35(31(38)43-26)19-11-12-28(30(37)44-32(2,3)4)34-17-9-8-10-18-34/h13-16,26-28,33H,6-12,17-23H2,1-5H3
InChIKeyAAHNKZCPAXYQHN-UHFFFAOYSA-N
XLogP3.67
TPSA140.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.84
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-3-piperazin-1-ylpropan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoate
CID 54447545
methyl 2-(butylsulfonylamino)-3-[4-[[3-(2-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate
CID 18176734
3-[4-[[3-[5-amino-5-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-piperidin-4-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoic acid
CID 90782455
methyl 3-[4-[[3-[1-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-piperazin-1-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 173248288
methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
CID 10070417
(2S)-2-(butylsulfonylamino)-3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]propanoic acid
CID 13006050
2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
CID 67619619
methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate
CID 57139987
(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid
CID 10458660
(2S)-2-(butylsulfonylamino)-3-[4-(4-cyanobutoxy)phenyl]propanoic acid
CID 150910857
tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
CID 10371164
(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
CID 59925525

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-[[4-[2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-piperidin-1-ylpentanoate?
The IUPAC name of tert-butyl 5-[5-[[4-[2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-piperidin-1-ylpentanoate (CID 91511199) is tert-butyl 5-[5-[[4-[2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-piperidin-1-ylpentanoate.
What is the SMILES notation for tert-butyl 5-[5-[[4-[2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-piperidin-1-ylpentanoate?
The canonical SMILES for tert-butyl 5-[5-[[4-[2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-piperidin-1-ylpentanoate is CCCCS(=O)(=O)NC(Cc1ccc(OCC2CN(CCCC(C(=O)OC(C)(C)C)N3CCCCC3)C(=O)O2)cc1)C(=O)OC.
What is the InChIKey of tert-butyl 5-[5-[[4-[2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-piperidin-1-ylpentanoate?
The InChIKey is AAHNKZCPAXYQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N3O9S/c1-6-7-20-45(39,40)33-27(29(36)41-5)21-24-13-15-25(16-14-24)42-23-26-22-35(31(38)43-26)19-11-12-28(30(37)44-32(2,3)4)34-17-9-8-10-18-34/h13-16,26-28,33H,6-12,17-23H2,1-5H3.
What are the key properties of tert-butyl 5-[5-[[4-[2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-piperidin-1-ylpentanoate?
tert-butyl 5-[5-[[4-[2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-piperidin-1-ylpentanoate has a molecular weight of 653.84 g/mol, XLogP of 3.67, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-[[4-[2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-piperidin-1-ylpentanoate is sourced from PubChem (CID 91511199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).