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

C34H40N4O7S — CID 87471303

IUPACtert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)C2(NC(=O)c3ccc(S(=O)(=O)N(Oc4ccccc4)c4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C34H40N4O7S/c1-33(2,3)44-32(41)37-22-18-25(19-23-37)24-35-31(40)34(20-21-34)36-30(39)26-14-16-29(17-15-26)46(42,43)38(27-10-6-4-7-11-27)45-28-12-8-5-9-13-28/h4-17,25H,18-24H2,1-3H3,(H,35,40)(H,36,39)
InChIKeyDCFFKMNNOPLVKG-UHFFFAOYSA-N
MW648.78 g/mol
LogP4.90
Rot. Bonds10

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

tert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 87471303) has the molecular formula C34H40N4O7S and a molecular weight of 648.78 g/mol. Its IUPAC name is tert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate
PubChem CID87471303
Molecular FormulaC34H40N4O7S
Molecular Weight648.78 g/mol
Exact Mass648.26
IUPAC Nametert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)C2(NC(=O)c3ccc(S(=O)(=O)N(Oc4ccccc4)c4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C34H40N4O7S/c1-33(2,3)44-32(41)37-22-18-25(19-23-37)24-35-31(40)34(20-21-34)36-30(39)26-14-16-29(17-15-26)46(42,43)38(27-10-6-4-7-11-27)45-28-12-8-5-9-13-28/h4-17,25H,18-24H2,1-3H3,(H,35,40)(H,36,39)
InChIKeyDCFFKMNNOPLVKG-UHFFFAOYSA-N
XLogP4.90
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.78
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[[2-[methyl-[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate
CID 87472046
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-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
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-[[methyl-[4-(phenylsulfamoyl)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 118720901
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[4-(2-pyrrolidin-1-ylethyl)cyclohexyl]benzamide
CID 87486436
tert-butyl 4-[(thiophene-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 2810469
tert-butyl 4-[(4-phenoxybenzoyl)amino]piperidine-1-carboxylate
CID 55985531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate (CID 87471303) is tert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)C2(NC(=O)c3ccc(S(=O)(=O)N(Oc4ccccc4)c4ccccc4)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is DCFFKMNNOPLVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O7S/c1-33(2,3)44-32(41)37-22-18-25(19-23-37)24-35-31(40)34(20-21-34)36-30(39)26-14-16-29(17-15-26)46(42,43)38(27-10-6-4-7-11-27)45-28-12-8-5-9-13-28/h4-17,25H,18-24H2,1-3H3,(H,35,40)(H,36,39).
What are the key properties of tert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 648.78 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 87471303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).