(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-pentan-3-yl-3-phenylpropanamide

C25H34N4O4 — CID 90285765

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-pentan-3-yl-3-phenylpropanamide
SMILESCCC(CC)NC(=O)[C@@H](Cc1ccccc1)/N=C(\N)NC(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H34N4O4/c1-5-19(6-2)27-24(31)20(14-17-10-8-7-9-11-17)28-25(26)29-23(30)16-18-12-13-21(32-3)22(15-18)33-4/h7-13,15,19-20H,5-6,14,16H2,1-4H3,(H,27,31)(H3,26,28,29,30)/t20-/m1/s1
InChIKeyOWRLQGSYTBTYCK-HXUWFJFHSA-N
MW454.57 g/mol
LogP2.59
Rot. Bonds11

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-pentan-3-yl-3-phenylpropanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-pentan-3-yl-3-phenylpropanamide (PubChem CID 90285765) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-pentan-3-yl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-pentan-3-yl-3-phenylpropanamide
PubChem CID90285765
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-pentan-3-yl-3-phenylpropanamide
SMILESCCC(CC)NC(=O)[C@@H](Cc1ccccc1)/N=C(\N)NC(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H34N4O4/c1-5-19(6-2)27-24(31)20(14-17-10-8-7-9-11-17)28-25(26)29-23(30)16-18-12-13-21(32-3)22(15-18)33-4/h7-13,15,19-20H,5-6,14,16H2,1-4H3,(H,27,31)(H3,26,28,29,30)/t20-/m1/s1
InChIKeyOWRLQGSYTBTYCK-HXUWFJFHSA-N
XLogP2.59
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-pentan-3-yl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-pentan-3-yl-3-phenylpropanamide (CID 90285765) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-pentan-3-yl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-pentan-3-yl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-pentan-3-yl-3-phenylpropanamide is CCC(CC)NC(=O)[C@@H](Cc1ccccc1)/N=C(\N)NC(=O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-pentan-3-yl-3-phenylpropanamide?
The InChIKey is OWRLQGSYTBTYCK-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-5-19(6-2)27-24(31)20(14-17-10-8-7-9-11-17)28-25(26)29-23(30)16-18-12-13-21(32-3)22(15-18)33-4/h7-13,15,19-20H,5-6,14,16H2,1-4H3,(H,27,31)(H3,26,28,29,30)/t20-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-pentan-3-yl-3-phenylpropanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-pentan-3-yl-3-phenylpropanamide has a molecular weight of 454.57 g/mol, XLogP of 2.59, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-pentan-3-yl-3-phenylpropanamide is sourced from PubChem (CID 90285765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).