tert-butyl N-[4-[[3,5-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenyl]carbamoyl]cyclohexyl]carbamate

C32H38N6O7 — CID 87166833

IUPACtert-butyl N-[4-[[3,5-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenyl]carbamoyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)Nc2cc(Oc3ccc(/C(N)=N/O)cc3)cc(Oc3ccc(/C(N)=N/O)cc3)c2)CC1
InChIInChI=1S/C32H38N6O7/c1-32(2,3)45-31(40)36-22-10-4-21(5-11-22)30(39)35-23-16-26(43-24-12-6-19(7-13-24)28(33)37-41)18-27(17-23)44-25-14-8-20(9-15-25)29(34)38-42/h6-9,12-18,21-22,41-42H,4-5,10-11H2,1-3H3,(H2,33,37)(H2,34,38)(H,35,39)(H,36,40)
InChIKeyOFXQXZYJCHQTIY-UHFFFAOYSA-N
MW618.69 g/mol
LogP5.48
Rot. Bonds9

About tert-butyl N-[4-[[3,5-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenyl]carbamoyl]cyclohexyl]carbamate

tert-butyl N-[4-[[3,5-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenyl]carbamoyl]cyclohexyl]carbamate (PubChem CID 87166833) has the molecular formula C32H38N6O7 and a molecular weight of 618.69 g/mol. Its IUPAC name is tert-butyl N-[4-[[3,5-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenyl]carbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3,5-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenyl]carbamoyl]cyclohexyl]carbamate
PubChem CID87166833
Molecular FormulaC32H38N6O7
Molecular Weight618.69 g/mol
Exact Mass618.28
IUPAC Nametert-butyl N-[4-[[3,5-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenyl]carbamoyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)Nc2cc(Oc3ccc(/C(N)=N/O)cc3)cc(Oc3ccc(/C(N)=N/O)cc3)c2)CC1
InChIInChI=1S/C32H38N6O7/c1-32(2,3)45-31(40)36-22-10-4-21(5-11-22)30(39)35-23-16-26(43-24-12-6-19(7-13-24)28(33)37-41)18-27(17-23)44-25-14-8-20(9-15-25)29(34)38-42/h6-9,12-18,21-22,41-42H,4-5,10-11H2,1-3H3,(H2,33,37)(H2,34,38)(H,35,39)(H,36,40)
InChIKeyOFXQXZYJCHQTIY-UHFFFAOYSA-N
XLogP5.48
TPSA203.11 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 55.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopropanecarboxamide
CID 6219246
tert-butyl N-[4-[[3-[[1-(1,3-benzothiazol-2-yl)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]sulfamoyl]phenyl]carbamoyl]cyclohexyl]carbamate
CID 174059557
tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate
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tert-butyl N-[4-(tert-butylcarbamoyl)cyclohexyl]carbamate
CID 59316038
tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate
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tert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate
CID 66818687
tert-butyl N-[4-(4-carbamoyloxyphenyl)cyclohexyl]carbamate
CID 174567449
4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide
CID 87574257
1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid
CID 91075205
tert-butyl N-[4-[[3-[4-[[acetyl(hydroxy)hydrazinylidene]methyl]phenoxy]-5-(4-bromophenoxy)benzoyl]amino]cyclohexyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3,5-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenyl]carbamoyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3,5-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenyl]carbamoyl]cyclohexyl]carbamate (CID 87166833) is tert-butyl N-[4-[[3,5-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenyl]carbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3,5-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenyl]carbamoyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3,5-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenyl]carbamoyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(C(=O)Nc2cc(Oc3ccc(/C(N)=N/O)cc3)cc(Oc3ccc(/C(N)=N/O)cc3)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[[3,5-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenyl]carbamoyl]cyclohexyl]carbamate?
The InChIKey is OFXQXZYJCHQTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O7/c1-32(2,3)45-31(40)36-22-10-4-21(5-11-22)30(39)35-23-16-26(43-24-12-6-19(7-13-24)28(33)37-41)18-27(17-23)44-25-14-8-20(9-15-25)29(34)38-42/h6-9,12-18,21-22,41-42H,4-5,10-11H2,1-3H3,(H2,33,37)(H2,34,38)(H,35,39)(H,36,40).
What are the key properties of tert-butyl N-[4-[[3,5-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenyl]carbamoyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[3,5-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenyl]carbamoyl]cyclohexyl]carbamate has a molecular weight of 618.69 g/mol, XLogP of 5.48, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3,5-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenyl]carbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 87166833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).