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

C27H29FN4O4 — CID 90285891

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H29FN4O4/c1-35-23-13-10-20(15-24(23)36-2)16-25(33)32-27(29)31-22(14-18-6-4-3-5-7-18)26(34)30-17-19-8-11-21(28)12-9-19/h3-13,15,22H,14,16-17H2,1-2H3,(H,30,34)(H3,29,31,32,33)/t22-/m1/s1
InChIKeyVEHUBIMRLCSDNU-JOCHJYFZSA-N
MW492.55 g/mol
LogP2.74
Rot. Bonds10

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

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide (PubChem CID 90285891) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide
PubChem CID90285891
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H29FN4O4/c1-35-23-13-10-20(15-24(23)36-2)16-25(33)32-27(29)31-22(14-18-6-4-3-5-7-18)26(34)30-17-19-8-11-21(28)12-9-19/h3-13,15,22H,14,16-17H2,1-2H3,(H,30,34)(H3,29,31,32,33)/t22-/m1/s1
InChIKeyVEHUBIMRLCSDNU-JOCHJYFZSA-N
XLogP2.74
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.74
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-[(4-fluorophenyl)methyl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide (CID 90285891) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide?
The InChIKey is VEHUBIMRLCSDNU-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-35-23-13-10-20(15-24(23)36-2)16-25(33)32-27(29)31-22(14-18-6-4-3-5-7-18)26(34)30-17-19-8-11-21(28)12-9-19/h3-13,15,22H,14,16-17H2,1-2H3,(H,30,34)(H3,29,31,32,33)/t22-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide has a molecular weight of 492.55 g/mol, XLogP of 2.74, 10 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-[(4-fluorophenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 90285891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).