methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate

C35H35N3O4 — CID 102096511

About methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate

methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate (PubChem CID 102096511) has the molecular formula C35H35N3O4 and a molecular weight of 561.68 g/mol. Its IUPAC name is methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate.

Molecular Properties

• Compound Name: methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate
• PubChem CID: 102096511
• Molecular Formula: C35H35N3O4
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.26
• IUPAC Name: methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate
• SMILES: [H]/N=C(\N)c1cccc(C[C@H](C(=O)OC)[C@H](/C=C/c2ccccc2)NC(=O)c2ccc(-c3ccccc3OCC)cc2)c1
• InChI: InChI=1S/C35H35N3O4/c1-3-42-32-15-8-7-14-29(32)26-17-19-27(20-18-26)34(39)38-31(21-16-24-10-5-4-6-11-24)30(35(40)41-2)23-25-12-9-13-28(22-25)33(36)37/h4-22,30-31H,3,23H2,1-2H3,(H3,36,37)(H,38,39)/b21-16+/t30-,31-/m0/s1
• InChIKey: RBJXGXOXVKHFAX-QMNXNGAPSA-N
• XLogP: 5.88
• TPSA: 114.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate?

The IUPAC name of methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate (CID 102096511) is methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate.

What is the SMILES notation for methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate?

The canonical SMILES for methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate is [H]/N=C(\N)c1cccc(C[C@H](C(=O)OC)[C@H](/C=C/c2ccccc2)NC(=O)c2ccc(-c3ccccc3OCC)cc2)c1.

What is the InChIKey of methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate?

The InChIKey is RBJXGXOXVKHFAX-QMNXNGAPSA-N. The full InChI is InChI=1S/C35H35N3O4/c1-3-42-32-15-8-7-14-29(32)26-17-19-27(20-18-26)34(39)38-31(21-16-24-10-5-4-6-11-24)30(35(40)41-2)23-25-12-9-13-28(22-25)33(36)37/h4-22,30-31H,3,23H2,1-2H3,(H3,36,37)(H,38,39)/b21-16+/t30-,31-/m0/s1.

What are the key properties of methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate?

methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate has a molecular weight of 561.68 g/mol, XLogP of 5.88, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate is sourced from PubChem (CID 102096511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).