benzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C21H21N5O3 — CID 126000546

IUPACbenzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)N/N=C\c1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H21N5O3/c27-20(26-24-12-16-7-3-1-4-8-16)19(11-18-13-22-15-23-18)25-21(28)29-14-17-9-5-2-6-10-17/h1-10,12-13,15,19H,11,14H2,(H,22,23)(H,25,28)(H,26,27)/b24-12-/t19-/m0/s1
InChIKeyXNGAZYDVOIHYGO-BTMMFNIDSA-N
MW391.43 g/mol
LogP2.40
Rot. Bonds8

About benzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 126000546) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
PubChem CID126000546
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Namebenzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)N/N=C\c1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H21N5O3/c27-20(26-24-12-16-7-3-1-4-8-16)19(11-18-13-22-15-23-18)25-21(28)29-14-17-9-5-2-6-10-17/h1-10,12-13,15,19H,11,14H2,(H,22,23)(H,25,28)(H,26,27)/b24-12-/t19-/m0/s1
InChIKeyXNGAZYDVOIHYGO-BTMMFNIDSA-N
XLogP2.40
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[[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-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 137036116
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 N-[(2S)-1-[(2Z)-2-[(5-chloro-2-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126000976
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-[(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-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 137120656
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-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 126000546) is benzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is O=C(N[C@@H](Cc1cnc[nH]1)C(=O)N/N=C\c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is XNGAZYDVOIHYGO-BTMMFNIDSA-N. The full InChI is InChI=1S/C21H21N5O3/c27-20(26-24-12-16-7-3-1-4-8-16)19(11-18-13-22-15-23-18)25-21(28)29-14-17-9-5-2-6-10-17/h1-10,12-13,15,19H,11,14H2,(H,22,23)(H,25,28)(H,26,27)/b24-12-/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 391.43 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126000546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).