(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-cyclohexylpropanamide

C30H38ClN5O5 — CID 90285199

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-cyclohexylpropanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-cyclohexylpropanamide (PubChem CID 90285199) has the molecular formula C30H38ClN5O5 and a molecular weight of 584.12 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-cyclohexylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-cyclohexylpropanamide
• PubChem CID: 90285199
• Molecular Formula: C30H38ClN5O5
• Molecular Weight: 584.12 g/mol
• Exact Mass: 583.26
• IUPAC Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-cyclohexylpropanamide
• SMILES: COc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2=O)cc1OC
• InChI: InChI=1S/C30H38ClN5O5/c1-40-25-12-11-20(16-26(25)41-2)17-27(37)35-30(32)34-24(15-19-7-4-3-5-8-19)28(38)33-23-13-14-36(29(23)39)22-10-6-9-21(31)18-22/h6,9-12,16,18-19,23-24H,3-5,7-8,13-15,17H2,1-2H3,(H,33,38)(H3,32,34,35,37)/t23-,24+/m0/s1
• InChIKey: NGYQLNSCMPSOKY-BJKOFHAPSA-N
• XLogP: 3.59
• TPSA: 135.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.12
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-cyclohexylpropanamide?

The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-cyclohexylpropanamide (CID 90285199) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-cyclohexylpropanamide.

What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-cyclohexylpropanamide?

The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-cyclohexylpropanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2=O)cc1OC.

What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-cyclohexylpropanamide?

The InChIKey is NGYQLNSCMPSOKY-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H38ClN5O5/c1-40-25-12-11-20(16-26(25)41-2)17-27(37)35-30(32)34-24(15-19-7-4-3-5-8-19)28(38)33-23-13-14-36(29(23)39)22-10-6-9-21(31)18-22/h6,9-12,16,18-19,23-24H,3-5,7-8,13-15,17H2,1-2H3,(H,33,38)(H3,32,34,35,37)/t23-,24+/m0/s1.

What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-cyclohexylpropanamide?

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-cyclohexylpropanamide has a molecular weight of 584.12 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-cyclohexylpropanamide is sourced from PubChem (CID 90285199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).