(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide

C29H31N7O4 — CID 90285503

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCc2cccc(-n3cncn3)c2)cc1OC
InChIInChI=1S/C29H31N7O4/c1-39-25-12-11-21(15-26(25)40-2)16-27(37)35-29(30)34-24(14-20-7-4-3-5-8-20)28(38)32-17-22-9-6-10-23(13-22)36-19-31-18-33-36/h3-13,15,18-19,24H,14,16-17H2,1-2H3,(H,32,38)(H3,30,34,35,37)/t24-/m1/s1
InChIKeyVUQZVZJRWCQNAH-XMMPIXPASA-N
MW541.61 g/mol
LogP2.19
Rot. Bonds11

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide (PubChem CID 90285503) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
PubChem CID90285503
Molecular FormulaC29H31N7O4
Molecular Weight541.61 g/mol
Exact Mass541.24
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCc2cccc(-n3cncn3)c2)cc1OC
InChIInChI=1S/C29H31N7O4/c1-39-25-12-11-21(15-26(25)40-2)16-27(37)35-29(30)34-24(14-20-7-4-3-5-8-20)28(38)32-17-22-9-6-10-23(13-22)36-19-31-18-33-36/h3-13,15,18-19,24H,14,16-17H2,1-2H3,(H,32,38)(H3,30,34,35,37)/t24-/m1/s1
InChIKeyVUQZVZJRWCQNAH-XMMPIXPASA-N
XLogP2.19
TPSA145.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-3-phenyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide 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]-3-phenyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide (CID 90285503) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCc2cccc(-n3cncn3)c2)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
The InChIKey is VUQZVZJRWCQNAH-XMMPIXPASA-N. The full InChI is InChI=1S/C29H31N7O4/c1-39-25-12-11-21(15-26(25)40-2)16-27(37)35-29(30)34-24(14-20-7-4-3-5-8-20)28(38)32-17-22-9-6-10-23(13-22)36-19-31-18-33-36/h3-13,15,18-19,24H,14,16-17H2,1-2H3,(H,32,38)(H3,30,34,35,37)/t24-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide has a molecular weight of 541.61 g/mol, XLogP of 2.19, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 90285503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).