(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide

C28H30N4O6 — CID 90285602

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C28H30N4O6/c1-35-22-10-8-19(13-24(22)36-2)15-26(33)32-28(29)31-21(12-18-6-4-3-5-7-18)27(34)30-16-20-9-11-23-25(14-20)38-17-37-23/h3-11,13-14,21H,12,15-17H2,1-2H3,(H,30,34)(H3,29,31,32,33)/t21-/m1/s1
InChIKeyQWVZXSNRAZWAEP-OAQYLSRUSA-N
MW518.57 g/mol
LogP2.33
Rot. Bonds10

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide (PubChem CID 90285602) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide
PubChem CID90285602
Molecular FormulaC28H30N4O6
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C28H30N4O6/c1-35-22-10-8-19(13-24(22)36-2)15-26(33)32-28(29)31-21(12-18-6-4-3-5-7-18)27(34)30-16-20-9-11-23-25(14-20)38-17-37-23/h3-11,13-14,21H,12,15-17H2,1-2H3,(H,30,34)(H3,29,31,32,33)/t21-/m1/s1
InChIKeyQWVZXSNRAZWAEP-OAQYLSRUSA-N
XLogP2.33
TPSA133.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-Dimethoxybenzyl)-Nalpha-{n-[(3,4-Dimethoxyphenyl)acetyl]carbamimidoyl}-D-Phenylalaninamide
CID 76871908
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)propanamide
CID 1529576
2-[2-[[5-(1,3-Benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677478
N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 155513054
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 2622634
N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 4010093
N-(4-phenylbutan-2-yl)-1,3-dioxaindane-5-carboxamide
CID 2914452
2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide
CID 11327640
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
CID 90285136
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide
CID 90285955
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 90285987
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylpentanamide
CID 90294431

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide (CID 90285602) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide?
The InChIKey is QWVZXSNRAZWAEP-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-35-22-10-8-19(13-24(22)36-2)15-26(33)32-28(29)31-21(12-18-6-4-3-5-7-18)27(34)30-16-20-9-11-23-25(14-20)38-17-37-23/h3-11,13-14,21H,12,15-17H2,1-2H3,(H,30,34)(H3,29,31,32,33)/t21-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide has a molecular weight of 518.57 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide is sourced from PubChem (CID 90285602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).