tert-butyl 4-[[[2-[methyl-[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate

C33H40N4O7S — CID 87472046

IUPACtert-butyl 4-[[[2-[methyl-[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate
SMILESCN(CC(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)c1ccc(S(=O)(=O)N(Oc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H40N4O7S/c1-33(2,3)43-32(40)36-21-19-25(20-22-36)23-34-30(38)24-35(4)31(39)26-15-17-29(18-16-26)45(41,42)37(27-11-7-5-8-12-27)44-28-13-9-6-10-14-28/h5-18,25H,19-24H2,1-4H3,(H,34,38)
InChIKeyNIQMSJAZKSKXJL-UHFFFAOYSA-N
MW636.77 g/mol
LogP4.71
Rot. Bonds10

About tert-butyl 4-[[[2-[methyl-[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[2-[methyl-[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 87472046) has the molecular formula C33H40N4O7S and a molecular weight of 636.77 g/mol. Its IUPAC name is tert-butyl 4-[[[2-[methyl-[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[2-[methyl-[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate
PubChem CID87472046
Molecular FormulaC33H40N4O7S
Molecular Weight636.77 g/mol
Exact Mass636.26
IUPAC Nametert-butyl 4-[[[2-[methyl-[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate
SMILESCN(CC(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)c1ccc(S(=O)(=O)N(Oc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H40N4O7S/c1-33(2,3)43-32(40)36-21-19-25(20-22-36)23-34-30(38)24-35(4)31(39)26-15-17-29(18-16-26)45(41,42)37(27-11-7-5-8-12-27)44-28-13-9-6-10-14-28/h5-18,25H,19-24H2,1-4H3,(H,34,38)
InChIKeyNIQMSJAZKSKXJL-UHFFFAOYSA-N
XLogP4.71
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.77
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate
CID 87471303
tert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate
CID 87471954
tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 87486888
tert-butyl 4-[[methyl-[4-(phenylsulfamoyl)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 118720901
tert-butyl N-[[4-[[[2-[[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 173087617
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]piperidine-1-carboxylate
CID 23625015
(2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
CID 11316930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-[methyl-[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[2-[methyl-[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate (CID 87472046) is tert-butyl 4-[[[2-[methyl-[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[2-[methyl-[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[2-[methyl-[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate is CN(CC(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)c1ccc(S(=O)(=O)N(Oc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 4-[[[2-[methyl-[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is NIQMSJAZKSKXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O7S/c1-33(2,3)43-32(40)36-21-19-25(20-22-36)23-34-30(38)24-35(4)31(39)26-15-17-29(18-16-26)45(41,42)37(27-11-7-5-8-12-27)44-28-13-9-6-10-14-28/h5-18,25H,19-24H2,1-4H3,(H,34,38).
What are the key properties of tert-butyl 4-[[[2-[methyl-[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[2-[methyl-[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 636.77 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[2-[methyl-[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 87472046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).