(2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide

C30H32N4O5 — CID 126025831

IUPAC(2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H](Cc2ccccc2)NC(=O)COc2c(C)cccc2C)ccc1OCC#N
InChIInChI=1S/C30H32N4O5/c1-4-37-27-18-24(13-14-26(27)38-16-15-31)19-32-34-30(36)25(17-23-11-6-5-7-12-23)33-28(35)20-39-29-21(2)9-8-10-22(29)3/h5-14,18-19,25H,4,16-17,20H2,1-3H3,(H,33,35)(H,34,36)/b32-19-/t25-/m0/s1
InChIKeyWEVRSIMCGCINCJ-FBFWLGMHSA-N
MW528.61 g/mol
LogP3.86
Rot. Bonds13

About (2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide

(2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 126025831) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is (2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID126025831
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name(2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H](Cc2ccccc2)NC(=O)COc2c(C)cccc2C)ccc1OCC#N
InChIInChI=1S/C30H32N4O5/c1-4-37-27-18-24(13-14-26(27)38-16-15-31)19-32-34-30(36)25(17-23-11-6-5-7-12-23)33-28(35)20-39-29-21(2)9-8-10-22(29)3/h5-14,18-19,25H,4,16-17,20H2,1-3H3,(H,33,35)(H,34,36)/b32-19-/t25-/m0/s1
InChIKeyWEVRSIMCGCINCJ-FBFWLGMHSA-N
XLogP3.86
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

ethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126006033
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide
CID 126022444
(2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 126019069
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
2-(2,6-dimethylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135419496
N-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-3-methylbenzamide
CID 3293979
2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126018805
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
[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 41145133
(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126201818
(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide
CID 126019114
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 126382769

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 126025831) is (2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide is CCOc1cc(/C=N\NC(=O)[C@H](Cc2ccccc2)NC(=O)COc2c(C)cccc2C)ccc1OCC#N.
What is the InChIKey of (2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is WEVRSIMCGCINCJ-FBFWLGMHSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-4-37-27-18-24(13-14-26(27)38-16-15-31)19-32-34-30(36)25(17-23-11-6-5-7-12-23)33-28(35)20-39-29-21(2)9-8-10-22(29)3/h5-14,18-19,25H,4,16-17,20H2,1-3H3,(H,33,35)(H,34,36)/b32-19-/t25-/m0/s1.
What are the key properties of (2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
(2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 528.61 g/mol, XLogP of 3.86, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 126025831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).