benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate

C24H24N6O3 — CID 137035708

IUPACbenzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
SMILESCc1[nH]c2ccccc2c1/C=N\NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H24N6O3/c1-16-20(19-9-5-6-10-21(19)28-16)13-27-30-23(31)22(11-18-12-25-15-26-18)29-24(32)33-14-17-7-3-2-4-8-17/h2-10,12-13,15,22,28H,11,14H2,1H3,(H,25,26)(H,29,32)(H,30,31)/b27-13-/t22-/m1/s1
InChIKeyASRWKYGVRJRFED-QNDNQQOJSA-N
MW444.50 g/mol
LogP3.19
Rot. Bonds8

About benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate (PubChem CID 137035708) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
PubChem CID137035708
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Namebenzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
SMILESCc1[nH]c2ccccc2c1/C=N\NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H24N6O3/c1-16-20(19-9-5-6-10-21(19)28-16)13-27-30-23(31)22(11-18-12-25-15-26-18)29-24(32)33-14-17-7-3-2-4-8-17/h2-10,12-13,15,22,28H,11,14H2,1H3,(H,25,26)(H,29,32)(H,30,31)/b27-13-/t22-/m1/s1
InChIKeyASRWKYGVRJRFED-QNDNQQOJSA-N
XLogP3.19
TPSA124.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.19
H-Bond Donors ≤ 54
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-[(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
ethyl 2-[3-[(Z)-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 126009154
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-[(5-chloro-2-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126000976
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-[(2R)-1-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 137036212
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
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
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of 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) is benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate is Cc1[nH]c2ccccc2c1/C=N\NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is ASRWKYGVRJRFED-QNDNQQOJSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-16-20(19-9-5-6-10-21(19)28-16)13-27-30-23(31)22(11-18-12-25-15-26-18)29-24(32)33-14-17-7-3-2-4-8-17/h2-10,12-13,15,22,28H,11,14H2,1H3,(H,25,26)(H,29,32)(H,30,31)/b27-13-/t22-/m1/s1.
What are the key properties of benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 444.50 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 137035708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).