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

C29H31IN4O8 — CID 137120943

IUPACbenzyl 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
SMILESCCOc1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)cc(I)c1O
InChIInChI=1S/C29H31IN4O8/c1-2-41-25-14-20(12-22(30)26(25)37)15-31-34-28(39)23(13-18-8-10-21(36)11-9-18)32-27(38)24(16-35)33-29(40)42-17-19-6-4-3-5-7-19/h3-12,14-15,23-24,35-37H,2,13,16-17H2,1H3,(H,32,38)(H,33,40)(H,34,39)/b31-15-/t23-,24-/m0/s1
InChIKeyURFXNRUJOVXARS-DOYIBCCVSA-N
MW690.49 g/mol
LogP2.57
Rot. Bonds13

About 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

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 (PubChem CID 137120943) has the molecular formula C29H31IN4O8 and a molecular weight of 690.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID137120943
Molecular FormulaC29H31IN4O8
Molecular Weight690.49 g/mol
Exact Mass690.12
IUPAC Namebenzyl 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
SMILESCCOc1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)cc(I)c1O
InChIInChI=1S/C29H31IN4O8/c1-2-41-25-14-20(12-22(30)26(25)37)15-31-34-28(39)23(13-18-8-10-21(36)11-9-18)32-27(38)24(16-35)33-29(40)42-17-19-6-4-3-5-7-19/h3-12,14-15,23-24,35-37H,2,13,16-17H2,1H3,(H,32,38)(H,33,40)(H,34,39)/b31-15-/t23-,24-/m0/s1
InChIKeyURFXNRUJOVXARS-DOYIBCCVSA-N
XLogP2.57
TPSA178.81 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.49
LogP ≤ 52.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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
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
ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 137152069
(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-phenylpropanamide
CID 137051264
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-[(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-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126007897
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
tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 126008926
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
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)cc(I)c1O.
What is the InChIKey of 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?
The InChIKey is URFXNRUJOVXARS-DOYIBCCVSA-N. The full InChI is InChI=1S/C29H31IN4O8/c1-2-41-25-14-20(12-22(30)26(25)37)15-31-34-28(39)23(13-18-8-10-21(36)11-9-18)32-27(38)24(16-35)33-29(40)42-17-19-6-4-3-5-7-19/h3-12,14-15,23-24,35-37H,2,13,16-17H2,1H3,(H,32,38)(H,33,40)(H,34,39)/b31-15-/t23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 690.49 g/mol, XLogP of 2.57, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137120943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).