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

C22H22ClN5O4 — CID 126000976

IUPACbenzyl N-[(2S)-1-[(2Z)-2-[(5-chloro-2-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(Cl)cc1/C=N\NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H22ClN5O4/c1-31-20-8-7-17(23)9-16(20)11-26-28-21(29)19(10-18-12-24-14-25-18)27-22(30)32-13-15-5-3-2-4-6-15/h2-9,11-12,14,19H,10,13H2,1H3,(H,24,25)(H,27,30)(H,28,29)/b26-11-/t19-/m0/s1
InChIKeyYSRAFRKZPZOFHL-CEXQZHQISA-N
MW455.90 g/mol
LogP3.06
Rot. Bonds9

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

benzyl N-[(2S)-1-[(2Z)-2-[(5-chloro-2-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 126000976) has the molecular formula C22H22ClN5O4 and a molecular weight of 455.90 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2Z)-2-[(5-chloro-2-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2Z)-2-[(5-chloro-2-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
PubChem CID126000976
Molecular FormulaC22H22ClN5O4
Molecular Weight455.90 g/mol
Exact Mass455.14
IUPAC Namebenzyl N-[(2S)-1-[(2Z)-2-[(5-chloro-2-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(Cl)cc1/C=N\NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H22ClN5O4/c1-31-20-8-7-17(23)9-16(20)11-26-28-21(29)19(10-18-12-24-14-25-18)27-22(30)32-13-15-5-3-2-4-6-15/h2-9,11-12,14,19H,10,13H2,1H3,(H,24,25)(H,27,30)(H,28,29)/b26-11-/t19-/m0/s1
InChIKeyYSRAFRKZPZOFHL-CEXQZHQISA-N
XLogP3.06
TPSA117.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[(2Z)-2-[(5-chloro-2-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate with MolForge

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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-[(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-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 137036116
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
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 N-[(2S)-1-[(2Z)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126004792
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153
ethyl 2-[3-[(Z)-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 126009154

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2Z)-2-[(5-chloro-2-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2Z)-2-[(5-chloro-2-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 126000976) is benzyl N-[(2S)-1-[(2Z)-2-[(5-chloro-2-methoxyphenyl)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-chloro-2-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2Z)-2-[(5-chloro-2-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is COc1ccc(Cl)cc1/C=N\NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[(2Z)-2-[(5-chloro-2-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is YSRAFRKZPZOFHL-CEXQZHQISA-N. The full InChI is InChI=1S/C22H22ClN5O4/c1-31-20-8-7-17(23)9-16(20)11-26-28-21(29)19(10-18-12-24-14-25-18)27-22(30)32-13-15-5-3-2-4-6-15/h2-9,11-12,14,19H,10,13H2,1H3,(H,24,25)(H,27,30)(H,28,29)/b26-11-/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2Z)-2-[(5-chloro-2-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2Z)-2-[(5-chloro-2-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 455.90 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2Z)-2-[(5-chloro-2-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126000976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).