benzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C21H20BrN5O4 — CID 137036116

IUPACbenzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)N/N=C\c1cc(Br)ccc1O)OCc1ccccc1
InChIInChI=1S/C21H20BrN5O4/c22-16-6-7-19(28)15(8-16)10-25-27-20(29)18(9-17-11-23-13-24-17)26-21(30)31-12-14-4-2-1-3-5-14/h1-8,10-11,13,18,28H,9,12H2,(H,23,24)(H,26,30)(H,27,29)/b25-10-/t18-/m0/s1
InChIKeySYDVAAINWUUPHN-BDPZTQBQSA-N
MW486.33 g/mol
LogP2.87
Rot. Bonds8

About benzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 137036116) has the molecular formula C21H20BrN5O4 and a molecular weight of 486.33 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
PubChem CID137036116
Molecular FormulaC21H20BrN5O4
Molecular Weight486.33 g/mol
Exact Mass485.07
IUPAC Namebenzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)N/N=C\c1cc(Br)ccc1O)OCc1ccccc1
InChIInChI=1S/C21H20BrN5O4/c22-16-6-7-19(28)15(8-16)10-25-27-20(29)18(9-17-11-23-13-24-17)26-21(30)31-12-14-4-2-1-3-5-14/h1-8,10-11,13,18,28H,9,12H2,(H,23,24)(H,26,30)(H,27,29)/b25-10-/t18-/m0/s1
InChIKeySYDVAAINWUUPHN-BDPZTQBQSA-N
XLogP2.87
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 137120656
benzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126000546
benzyl N-[(2R)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126000547
benzyl N-[(2S)-1-[(2Z)-2-[(5-chloro-2-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126000976
benzyl N-[(2S)-1-[(2Z)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126007897
benzyl N-[(2R)-1-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 137036212
benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 137035708
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
benzyl N-[(2S)-1-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 26478454
benzyl N-[(2S)-1-[(2Z)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126000594
benzyl N-[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126008824

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 137036116) is benzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is O=C(N[C@@H](Cc1cnc[nH]1)C(=O)N/N=C\c1cc(Br)ccc1O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is SYDVAAINWUUPHN-BDPZTQBQSA-N. The full InChI is InChI=1S/C21H20BrN5O4/c22-16-6-7-19(28)15(8-16)10-25-27-20(29)18(9-17-11-23-13-24-17)26-21(30)31-12-14-4-2-1-3-5-14/h1-8,10-11,13,18,28H,9,12H2,(H,23,24)(H,26,30)(H,27,29)/b25-10-/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 486.33 g/mol, XLogP of 2.87, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 137036116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).