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

C29H32N4O6 — CID 90285907

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylpropanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C29H32N4O6/c1-36-23-10-9-21(16-25(23)37-2)17-27(34)33-29(30)32-22(14-19-6-4-3-5-7-19)28(35)31-13-12-20-8-11-24-26(15-20)39-18-38-24/h3-11,15-16,22H,12-14,17-18H2,1-2H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
InChIKeyGERXBCKUMBVTMN-JOCHJYFZSA-N
MW532.60 g/mol
LogP2.38
Rot. Bonds11

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

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylpropanamide (PubChem CID 90285907) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylpropanamide
PubChem CID90285907
Molecular FormulaC29H32N4O6
Molecular Weight532.60 g/mol
Exact Mass532.23
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylpropanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C29H32N4O6/c1-36-23-10-9-21(16-25(23)37-2)17-27(34)33-29(30)32-22(14-19-6-4-3-5-7-19)28(35)31-13-12-20-8-11-24-26(15-20)39-18-38-24/h3-11,15-16,22H,12-14,17-18H2,1-2H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
InChIKeyGERXBCKUMBVTMN-JOCHJYFZSA-N
XLogP2.38
TPSA133.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 52.38
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylpropanamide (CID 90285907) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylpropanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylpropanamide?
The InChIKey is GERXBCKUMBVTMN-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-36-23-10-9-21(16-25(23)37-2)17-27(34)33-29(30)32-22(14-19-6-4-3-5-7-19)28(35)31-13-12-20-8-11-24-26(15-20)39-18-38-24/h3-11,15-16,22H,12-14,17-18H2,1-2H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylpropanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylpropanamide has a molecular weight of 532.60 g/mol, XLogP of 2.38, 11 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-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 90285907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).