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

C34H33N3O4 — CID 102096506

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

methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-methoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate (PubChem CID 102096506) has the molecular formula C34H33N3O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-methoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate.

Molecular Properties

• Compound Name: methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-methoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate
• PubChem CID: 102096506
• Molecular Formula: C34H33N3O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.25
• IUPAC Name: methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-methoxyphenyl)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(-c3ccccc3OC)cc2)c1
• InChI: InChI=1S/C34H33N3O4/c1-40-31-14-7-6-13-28(31)25-16-18-26(19-17-25)33(38)37-30(20-15-23-9-4-3-5-10-23)29(34(39)41-2)22-24-11-8-12-27(21-24)32(35)36/h3-21,29-30H,22H2,1-2H3,(H3,35,36)(H,37,38)/b20-15+/t29-,30-/m0/s1
• InChIKey: AINQVQKSQFDZMT-XJEPXIRSSA-N
• XLogP: 5.49
• TPSA: 114.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	5.49
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-methoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate?

The IUPAC name of methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-methoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate (CID 102096506) is methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-methoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate.

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

The canonical SMILES for methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-methoxyphenyl)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(-c3ccccc3OC)cc2)c1.

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

The InChIKey is AINQVQKSQFDZMT-XJEPXIRSSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-40-31-14-7-6-13-28(31)25-16-18-26(19-17-25)33(38)37-30(20-15-23-9-4-3-5-10-23)29(34(39)41-2)22-24-11-8-12-27(21-24)32(35)36/h3-21,29-30H,22H2,1-2H3,(H3,35,36)(H,37,38)/b20-15+/t29-,30-/m0/s1.

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

methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-methoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate has a molecular weight of 547.66 g/mol, XLogP of 5.49, 11 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-methoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate is sourced from PubChem (CID 102096506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).