benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C37H39N5O9 — CID 126006475

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCOc1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C37H39N5O9/c1-2-49-33-20-27(15-18-32(33)50-24-34(45)39-28-11-7-4-8-12-28)21-38-42-36(47)30(19-25-13-16-29(44)17-14-25)40-35(46)31(22-43)41-37(48)51-23-26-9-5-3-6-10-26/h3-18,20-21,30-31,43-44H,2,19,22-24H2,1H3,(H,39,45)(H,40,46)(H,41,48)(H,42,47)/b38-21-/t30-,31-/m0/s1
InChIKeySNVWBUSVANVFDR-CRFAWHERSA-N
MW697.75 g/mol
LogP3.27
Rot. Bonds17

About benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 126006475) has the molecular formula C37H39N5O9 and a molecular weight of 697.75 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID126006475
Molecular FormulaC37H39N5O9
Molecular Weight697.75 g/mol
Exact Mass697.27
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCOc1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C37H39N5O9/c1-2-49-33-20-27(15-18-32(33)50-24-34(45)39-28-11-7-4-8-12-28)21-38-42-36(47)30(19-25-13-16-29(44)17-14-25)40-35(46)31(22-43)41-37(48)51-23-26-9-5-3-6-10-26/h3-18,20-21,30-31,43-44H,2,19,22-24H2,1H3,(H,39,45)(H,40,46)(H,41,48)(H,42,47)/b38-21-/t30-,31-/m0/s1
InChIKeySNVWBUSVANVFDR-CRFAWHERSA-N
XLogP3.27
TPSA196.91 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.75
LogP ≤ 53.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

ethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126004827
benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 137120943
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-[[(2S)-1-[(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 137120713
tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 126011610
benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 126005396
benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 126006025
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)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 126008430
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126269635
ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 137152069
(2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 126025831

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 126006475) is benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCOc1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)ccc1OCC(=O)Nc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is SNVWBUSVANVFDR-CRFAWHERSA-N. The full InChI is InChI=1S/C37H39N5O9/c1-2-49-33-20-27(15-18-32(33)50-24-34(45)39-28-11-7-4-8-12-28)21-38-42-36(47)30(19-25-13-16-29(44)17-14-25)40-35(46)31(22-43)41-37(48)51-23-26-9-5-3-6-10-26/h3-18,20-21,30-31,43-44H,2,19,22-24H2,1H3,(H,39,45)(H,40,46)(H,41,48)(H,42,47)/b38-21-/t30-,31-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 697.75 g/mol, XLogP of 3.27, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126006475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).