(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylpentanamide

C26H36N4O6 — CID 118583234

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylpentanamide
SMILESCOc1ccc(CNC(=O)[C@@H](CC(C)C)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C26H36N4O6/c1-16(2)11-19(25(32)28-15-18-8-10-21(34-4)23(13-18)36-6)29-26(27)30-24(31)14-17-7-9-20(33-3)22(12-17)35-5/h7-10,12-13,16,19H,11,14-15H2,1-6H3,(H,28,32)(H3,27,29,30,31)/t19-/m1/s1
InChIKeyZPJPITDEBBRIJP-LJQANCHMSA-N
MW500.60 g/mol
LogP2.43
Rot. Bonds12

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylpentanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylpentanamide (PubChem CID 118583234) has the molecular formula C26H36N4O6 and a molecular weight of 500.60 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylpentanamide
PubChem CID118583234
Molecular FormulaC26H36N4O6
Molecular Weight500.60 g/mol
Exact Mass500.26
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylpentanamide
SMILESCOc1ccc(CNC(=O)[C@@H](CC(C)C)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C26H36N4O6/c1-16(2)11-19(25(32)28-15-18-8-10-21(34-4)23(13-18)36-6)29-26(27)30-24(31)14-17-7-9-20(33-3)22(12-17)35-5/h7-10,12-13,16,19H,11,14-15H2,1-6H3,(H,28,32)(H3,27,29,30,31)/t19-/m1/s1
InChIKeyZPJPITDEBBRIJP-LJQANCHMSA-N
XLogP2.43
TPSA133.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.43
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-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylpentanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylpentanamide (CID 118583234) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylpentanamide is COc1ccc(CNC(=O)[C@@H](CC(C)C)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylpentanamide?
The InChIKey is ZPJPITDEBBRIJP-LJQANCHMSA-N. The full InChI is InChI=1S/C26H36N4O6/c1-16(2)11-19(25(32)28-15-18-8-10-21(34-4)23(13-18)36-6)29-26(27)30-24(31)14-17-7-9-20(33-3)22(12-17)35-5/h7-10,12-13,16,19H,11,14-15H2,1-6H3,(H,28,32)(H3,27,29,30,31)/t19-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylpentanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylpentanamide has a molecular weight of 500.60 g/mol, XLogP of 2.43, 12 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-[(3,4-dimethoxyphenyl)methyl]-4-methylpentanamide is sourced from PubChem (CID 118583234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).