tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamate;hydrogen peroxide

C50H52Cl2N12O7 — CID 158272702

IUPACtert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamate;hydrogen peroxide
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2-n2cnnn2)c[n+]1[O-].CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2-n2cnnn2)cn1.OO
InChIInChI=1S/C25H25ClN6O3.C25H25ClN6O2.H2O2/c1-25(2,3)35-24(33)28-21(13-17-7-5-4-6-8-17)23-11-9-18(15-32(23)34)20-14-19(26)10-12-22(20)31-16-27-29-30-31;1-25(2,3)34-24(33)29-22(13-17-7-5-4-6-8-17)21-11-9-18(15-27-21)20-14-19(26)10-12-23(20)32-16-28-30-31-32;1-2/h4-12,14-16,21H,13H2,1-3H3,(H,28,33);4-12,14-16,22H,13H2,1-3H3,(H,29,33);1-2H/t21-;22-;/m00./s1
InChIKeyGJFVFKZUMZQKEF-OYLDSLEESA-N
MW1003.95 g/mol
LogP9.63
Rot. Bonds12

About tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamate;hydrogen peroxide

tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamate;hydrogen peroxide (PubChem CID 158272702) has the molecular formula C50H52Cl2N12O7 and a molecular weight of 1003.95 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamate;hydrogen peroxide.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamate;hydrogen peroxide
PubChem CID158272702
Molecular FormulaC50H52Cl2N12O7
Molecular Weight1003.95 g/mol
Exact Mass1002.35
IUPAC Nametert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamate;hydrogen peroxide
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2-n2cnnn2)c[n+]1[O-].CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2-n2cnnn2)cn1.OO
InChIInChI=1S/C25H25ClN6O3.C25H25ClN6O2.H2O2/c1-25(2,3)35-24(33)28-21(13-17-7-5-4-6-8-17)23-11-9-18(15-32(23)34)20-14-19(26)10-12-22(20)31-16-27-29-30-31;1-25(2,3)34-24(33)29-22(13-17-7-5-4-6-8-17)21-11-9-18(15-27-21)20-14-19(26)10-12-23(20)32-16-28-30-31-32;1-2/h4-12,14-16,21H,13H2,1-3H3,(H,28,33);4-12,14-16,22H,13H2,1-3H3,(H,29,33);1-2H/t21-;22-;/m00./s1
InChIKeyGJFVFKZUMZQKEF-OYLDSLEESA-N
XLogP9.63
TPSA244.15 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.95
LogP ≤ 59.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamate;hydrogen peroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamate;hydrogen peroxide?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamate;hydrogen peroxide (CID 158272702) is tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamate;hydrogen peroxide.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamate;hydrogen peroxide?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamate;hydrogen peroxide is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2-n2cnnn2)c[n+]1[O-].CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2-n2cnnn2)cn1.OO.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamate;hydrogen peroxide?
The InChIKey is GJFVFKZUMZQKEF-OYLDSLEESA-N. The full InChI is InChI=1S/C25H25ClN6O3.C25H25ClN6O2.H2O2/c1-25(2,3)35-24(33)28-21(13-17-7-5-4-6-8-17)23-11-9-18(15-32(23)34)20-14-19(26)10-12-22(20)31-16-27-29-30-31;1-25(2,3)34-24(33)29-22(13-17-7-5-4-6-8-17)21-11-9-18(15-27-21)20-14-19(26)10-12-23(20)32-16-28-30-31-32;1-2/h4-12,14-16,21H,13H2,1-3H3,(H,28,33);4-12,14-16,22H,13H2,1-3H3,(H,29,33);1-2H/t21-;22-;/m00./s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamate;hydrogen peroxide?
tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamate;hydrogen peroxide has a molecular weight of 1003.95 g/mol, XLogP of 9.63, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]carbamate;hydrogen peroxide is sourced from PubChem (CID 158272702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).