(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide

C28H35FN8O4 — CID 90285590

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide (PubChem CID 90285590) has the molecular formula C28H35FN8O4 and a molecular weight of 566.64 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
• PubChem CID: 90285590
• Molecular Formula: C28H35FN8O4
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.28
• IUPAC Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
• SMILES: COc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCc2ccc(-c3nn[nH]n3)c(F)c2)cc1OC
• InChI: InChI=1S/C28H35FN8O4/c1-40-23-11-9-18(14-24(23)41-2)15-25(38)33-28(30)32-22(13-17-6-4-3-5-7-17)27(39)31-16-19-8-10-20(21(29)12-19)26-34-36-37-35-26/h8-12,14,17,22H,3-7,13,15-16H2,1-2H3,(H,31,39)(H3,30,32,33,38)(H,34,35,36,37)/t22-/m1/s1
• InChIKey: JWMOKEBRSGKDDG-JOCHJYFZSA-N
• XLogP: 2.65
• TPSA: 169.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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]-3-cyclohexyl-N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide?

The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide (CID 90285590) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide.

What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide?

The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCc2ccc(-c3nn[nH]n3)c(F)c2)cc1OC.

What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide?

The InChIKey is JWMOKEBRSGKDDG-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H35FN8O4/c1-40-23-11-9-18(14-24(23)41-2)15-25(38)33-28(30)32-22(13-17-6-4-3-5-7-17)27(39)31-16-19-8-10-20(21(29)12-19)26-34-36-37-35-26/h8-12,14,17,22H,3-7,13,15-16H2,1-2H3,(H,31,39)(H3,30,32,33,38)(H,34,35,36,37)/t22-/m1/s1.

What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide?

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide has a molecular weight of 566.64 g/mol, XLogP of 2.65, 11 rotatable bonds, 4 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-cyclohexyl-N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 90285590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).