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

C28H35N5O8 — CID 126011610

IUPACtert-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
SMILESCCOc1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)ccc1OCC#N
InChIInChI=1S/C28H35N5O8/c1-5-39-24-15-19(8-11-23(24)40-13-12-29)16-30-33-26(37)21(14-18-6-9-20(35)10-7-18)31-25(36)22(17-34)32-27(38)41-28(2,3)4/h6-11,15-16,21-22,34-35H,5,13-14,17H2,1-4H3,(H,31,36)(H,32,38)(H,33,37)/b30-16-/t21-,22-/m0/s1
InChIKeyYQEKUCYGNUHCTH-YMZAVOEWSA-N
MW569.62 g/mol
LogP1.76
Rot. Bonds13

About 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

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 (PubChem CID 126011610) has the molecular formula C28H35N5O8 and a molecular weight of 569.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID126011610
Molecular FormulaC28H35N5O8
Molecular Weight569.62 g/mol
Exact Mass569.25
IUPAC Nametert-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
SMILESCCOc1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)ccc1OCC#N
InChIInChI=1S/C28H35N5O8/c1-5-39-24-15-19(8-11-23(24)40-13-12-29)16-30-33-26(37)21(14-18-6-9-20(35)10-7-18)31-25(36)22(17-34)32-27(38)41-28(2,3)4/h6-11,15-16,21-22,34-35H,5,13-14,17H2,1-4H3,(H,31,36)(H,32,38)(H,33,37)/b30-16-/t21-,22-/m0/s1
InChIKeyYQEKUCYGNUHCTH-YMZAVOEWSA-N
XLogP1.76
TPSA191.60 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.62
LogP ≤ 51.76
H-Bond Donors ≤ 55
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'}

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Related Compounds

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
2-[2-bromo-4-[(Z)-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126003511
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
(2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 126025831
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
ethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126006033
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
tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 126007067
N-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 136738010
N-[(E)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 39366622
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide
CID 126022444
tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate
CID 2439383

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)ccc1OCC#N.
What is the InChIKey of 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?
The InChIKey is YQEKUCYGNUHCTH-YMZAVOEWSA-N. The full InChI is InChI=1S/C28H35N5O8/c1-5-39-24-15-19(8-11-23(24)40-13-12-29)16-30-33-26(37)21(14-18-6-9-20(35)10-7-18)31-25(36)22(17-34)32-27(38)41-28(2,3)4/h6-11,15-16,21-22,34-35H,5,13-14,17H2,1-4H3,(H,31,36)(H,32,38)(H,33,37)/b30-16-/t21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 569.62 g/mol, XLogP of 1.76, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126011610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).