tert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate

C35H43N5O8S — CID 87471954

IUPACtert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)C(CCC(N)=O)NC(=O)c2ccc(S(=O)(=O)N(Oc3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C35H43N5O8S/c1-35(2,3)47-34(44)39-22-20-25(21-23-39)24-37-33(43)30(18-19-31(36)41)38-32(42)26-14-16-29(17-15-26)49(45,46)40(27-10-6-4-7-11-27)48-28-12-8-5-9-13-28/h4-17,25,30H,18-24H2,1-3H3,(H2,36,41)(H,37,43)(H,38,42)
InChIKeyIHESLAAIBFBHQF-UHFFFAOYSA-N
MW693.82 g/mol
LogP4.00
Rot. Bonds13

About tert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 87471954) has the molecular formula C35H43N5O8S and a molecular weight of 693.82 g/mol. Its IUPAC name is tert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID87471954
Molecular FormulaC35H43N5O8S
Molecular Weight693.82 g/mol
Exact Mass693.28
IUPAC Nametert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)C(CCC(N)=O)NC(=O)c2ccc(S(=O)(=O)N(Oc3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C35H43N5O8S/c1-35(2,3)47-34(44)39-22-20-25(21-23-39)24-37-33(43)30(18-19-31(36)41)38-32(42)26-14-16-29(17-15-26)49(45,46)40(27-10-6-4-7-11-27)48-28-12-8-5-9-13-28/h4-17,25,30H,18-24H2,1-3H3,(H2,36,41)(H,37,43)(H,38,42)
InChIKeyIHESLAAIBFBHQF-UHFFFAOYSA-N
XLogP4.00
TPSA177.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.82
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate
CID 87471303
tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 87486888
tert-butyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]piperidine-1-carboxylate
CID 23625015
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
tert-butyl 4-[[methyl-[4-(phenylsulfamoyl)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 118720901
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355767
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 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404
tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate
CID 54293223
tert-butyl 4-[phenyl(propan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 123747979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate (CID 87471954) is tert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)C(CCC(N)=O)NC(=O)c2ccc(S(=O)(=O)N(Oc3ccccc3)c3ccccc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is IHESLAAIBFBHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O8S/c1-35(2,3)47-34(44)39-22-20-25(21-23-39)24-37-33(43)30(18-19-31(36)41)38-32(42)26-14-16-29(17-15-26)49(45,46)40(27-10-6-4-7-11-27)48-28-12-8-5-9-13-28/h4-17,25,30H,18-24H2,1-3H3,(H2,36,41)(H,37,43)(H,38,42).
What are the key properties of tert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 693.82 g/mol, XLogP of 4.00, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 87471954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).