carbanide;hydrogen peroxide;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate;trioxorhenium

C59H53Cl2N14O12Re- — CID 161159824

IUPACcarbanide;hydrogen peroxide;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate;trioxorhenium
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1.COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)cn2)cc1.O=[Re](=O)=O.OO.[CH3-]
InChIInChI=1S/C29H24ClN7O4.C29H24ClN7O3.CH3.H2O2.3O.Re/c1-41-29(39)32-23-11-7-20(8-12-23)28(38)33-25(15-19-5-3-2-4-6-19)27-13-9-21(17-37(27)40)24-16-22(30)10-14-26(24)36-18-31-34-35-36;1-40-29(39)33-23-11-7-20(8-12-23)28(38)34-26(15-19-5-3-2-4-6-19)25-13-9-21(17-31-25)24-16-22(30)10-14-27(24)37-18-32-35-36-37;;1-2;;;;/h2-14,16-18,25H,15H2,1H3,(H,32,39)(H,33,38);2-14,16-18,26H,15H2,1H3,(H,33,39)(H,34,38);1H3;1-2H;;;;/q;;-1;;;;;/t25-;26-;;;;;;/m00....../s1
InChIKeyLNCVKLFRLJIUHD-WPLNINCCSA-N
MW1407.27 g/mol
LogP9.89
Rot. Bonds16

About carbanide;hydrogen peroxide;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate;trioxorhenium

carbanide;hydrogen peroxide;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate;trioxorhenium (PubChem CID 161159824) has the molecular formula C59H53Cl2N14O12Re- and a molecular weight of 1407.27 g/mol. Its IUPAC name is carbanide;hydrogen peroxide;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate;trioxorhenium.

Molecular Properties

Compound Namecarbanide;hydrogen peroxide;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate;trioxorhenium
PubChem CID161159824
Molecular FormulaC59H53Cl2N14O12Re-
Molecular Weight1407.27 g/mol
Exact Mass1406.29
IUPAC Namecarbanide;hydrogen peroxide;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate;trioxorhenium
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1.COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)cn2)cc1.O=[Re](=O)=O.OO.[CH3-]
InChIInChI=1S/C29H24ClN7O4.C29H24ClN7O3.CH3.H2O2.3O.Re/c1-41-29(39)32-23-11-7-20(8-12-23)28(38)33-25(15-19-5-3-2-4-6-19)27-13-9-21(17-37(27)40)24-16-22(30)10-14-26(24)36-18-31-34-35-36;1-40-29(39)33-23-11-7-20(8-12-23)28(38)34-26(15-19-5-3-2-4-6-19)25-13-9-21(17-31-25)24-16-22(30)10-14-27(24)37-18-32-35-36-37;;1-2;;;;/h2-14,16-18,25H,15H2,1H3,(H,32,39)(H,33,38);2-14,16-18,26H,15H2,1H3,(H,33,39)(H,34,38);1H3;1-2H;;;;/q;;-1;;;;;/t25-;26-;;;;;;/m00....../s1
InChIKeyLNCVKLFRLJIUHD-WPLNINCCSA-N
XLogP9.89
TPSA353.56 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001407.27
LogP ≤ 59.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze carbanide;hydrogen peroxide;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate;trioxorhenium with MolForge

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Related Compounds

methyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-ethyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 155517265
methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 66744670
methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(methylcarbamoyl)pyridazin-4-yl]phenyl]carbamate
CID 70252779
methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-pyridin-4-ylethyl]pyridazin-4-yl]phenyl]carbamate
CID 88235291
methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(4-methylpiperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 53357237
methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(pyridin-2-ylmethylcarbamoyl)-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 68096962
US11136327, Example II-58
CID 118033220
US10123995, Example 20
CID 132269391
US10472344, Example 2
CID 137364564
methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(piperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 139208090
US10472344, Example 7
CID 145755035
US10472344, Example 3
CID 154700315

Frequently Asked Questions

What is the IUPAC name of carbanide;hydrogen peroxide;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate;trioxorhenium?
The IUPAC name of carbanide;hydrogen peroxide;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate;trioxorhenium (CID 161159824) is carbanide;hydrogen peroxide;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate;trioxorhenium.
What is the SMILES notation for carbanide;hydrogen peroxide;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate;trioxorhenium?
The canonical SMILES for carbanide;hydrogen peroxide;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate;trioxorhenium is COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1.COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)cn2)cc1.O=[Re](=O)=O.OO.[CH3-].
What is the InChIKey of carbanide;hydrogen peroxide;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate;trioxorhenium?
The InChIKey is LNCVKLFRLJIUHD-WPLNINCCSA-N. The full InChI is InChI=1S/C29H24ClN7O4.C29H24ClN7O3.CH3.H2O2.3O.Re/c1-41-29(39)32-23-11-7-20(8-12-23)28(38)33-25(15-19-5-3-2-4-6-19)27-13-9-21(17-37(27)40)24-16-22(30)10-14-26(24)36-18-31-34-35-36;1-40-29(39)33-23-11-7-20(8-12-23)28(38)34-26(15-19-5-3-2-4-6-19)25-13-9-21(17-31-25)24-16-22(30)10-14-27(24)37-18-32-35-36-37;;1-2;;;;/h2-14,16-18,25H,15H2,1H3,(H,32,39)(H,33,38);2-14,16-18,26H,15H2,1H3,(H,33,39)(H,34,38);1H3;1-2H;;;;/q;;-1;;;;;/t25-;26-;;;;;;/m00....../s1.
What are the key properties of carbanide;hydrogen peroxide;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate;trioxorhenium?
carbanide;hydrogen peroxide;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate;trioxorhenium has a molecular weight of 1407.27 g/mol, XLogP of 9.89, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;hydrogen peroxide;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate;methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate;trioxorhenium is sourced from PubChem (CID 161159824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).