acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide

C33H36N4O5 — CID 70282213

About acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide

acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide (PubChem CID 70282213) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide
• PubChem CID: 70282213
• Molecular Formula: C33H36N4O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.27
• IUPAC Name: acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(N[C@@H](C(=O)NCCc2ccccc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1
• InChI: InChI=1S/C31H32N4O3.C2H4O2/c1-37-28-20-25(14-17-27(28)38-21-23-10-6-3-7-11-23)29(35-26-15-12-24(13-16-26)30(32)33)31(36)34-19-18-22-8-4-2-5-9-22;1-2(3)4/h2-17,20,29,35H,18-19,21H2,1H3,(H3,32,33)(H,34,36);1H3,(H,3,4)/t29-;/m1./s1
• InChIKey: MMCWDTMGVQTMDV-XXIQNXCHSA-N
• XLogP: 5.16
• TPSA: 146.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	5
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 acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide?

The IUPAC name of acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide (CID 70282213) is acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide.

What is the SMILES notation for acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide?

The canonical SMILES for acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide is CC(=O)O.[H]/N=C(\N)c1ccc(N[C@@H](C(=O)NCCc2ccccc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1.

What is the InChIKey of acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide?

The InChIKey is MMCWDTMGVQTMDV-XXIQNXCHSA-N. The full InChI is InChI=1S/C31H32N4O3.C2H4O2/c1-37-28-20-25(14-17-27(28)38-21-23-10-6-3-7-11-23)29(35-26-15-12-24(13-16-26)30(32)33)31(36)34-19-18-22-8-4-2-5-9-22;1-2(3)4/h2-17,20,29,35H,18-19,21H2,1H3,(H3,32,33)(H,34,36);1H3,(H,3,4)/t29-;/m1./s1.

What are the key properties of acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide?

acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide has a molecular weight of 568.67 g/mol, XLogP of 5.16, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 70282213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).