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

C28H30N4O6 — CID 90285134

IUPAC(2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
SMILESCOc1ccc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C28H30N4O6/c1-35-22-10-9-20(14-24(22)36-2)16-30-27(34)21(12-18-6-4-3-5-7-18)31-28(29)32-26(33)15-19-8-11-23-25(13-19)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
InChIKeyAMBYWBRADGDDIE-OAQYLSRUSA-N
MW518.57 g/mol
LogP2.33
Rot. Bonds10

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

(2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide (PubChem CID 90285134) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
PubChem CID90285134
Molecular FormulaC28H30N4O6
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC Name(2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
SMILESCOc1ccc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C28H30N4O6/c1-35-22-10-9-20(14-24(22)36-2)16-30-27(34)21(12-18-6-4-3-5-7-18)31-28(29)32-26(33)15-19-8-11-23-25(13-19)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
InChIKeyAMBYWBRADGDDIE-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide (CID 90285134) is (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide is COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide?
The InChIKey is AMBYWBRADGDDIE-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-35-22-10-9-20(14-24(22)36-2)16-30-27(34)21(12-18-6-4-3-5-7-18)31-28(29)32-26(33)15-19-8-11-23-25(13-19)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-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide?
(2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-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-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 90285134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).