ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate

C26H29N7O6 — CID 146365811

About ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate

ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate (PubChem CID 146365811) has the molecular formula C26H29N7O6 and a molecular weight of 535.56 g/mol. Its IUPAC name is ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate
• PubChem CID: 146365811
• Molecular Formula: C26H29N7O6
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.22
• IUPAC Name: ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate
• SMILES: [H]/N=C(\N)c1ccc(N2CCC(NC(=O)NC[C@H](NC(=O)C3=Nc4ccccc4C3O)C(=O)OCC)C2=O)cc1
• InChI: InChI=1S/C26H29N7O6/c1-2-39-25(37)19(31-23(35)20-21(34)16-5-3-4-6-17(16)30-20)13-29-26(38)32-18-11-12-33(24(18)36)15-9-7-14(8-10-15)22(27)28/h3-10,18-19,21,34H,2,11-13H2,1H3,(H3,27,28)(H,31,35)(H2,29,32,38)/t18?,19-,21?/m0/s1
• InChIKey: VMOMRTBLEKNDKN-SCCNAQOGSA-N
• XLogP: 0.24
• TPSA: 199.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	6
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 ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate?

The IUPAC name of ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate (CID 146365811) is ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate.

What is the SMILES notation for ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate?

The canonical SMILES for ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate is [H]/N=C(\N)c1ccc(N2CCC(NC(=O)NC[C@H](NC(=O)C3=Nc4ccccc4C3O)C(=O)OCC)C2=O)cc1.

What is the InChIKey of ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate?

The InChIKey is VMOMRTBLEKNDKN-SCCNAQOGSA-N. The full InChI is InChI=1S/C26H29N7O6/c1-2-39-25(37)19(31-23(35)20-21(34)16-5-3-4-6-17(16)30-20)13-29-26(38)32-18-11-12-33(24(18)36)15-9-7-14(8-10-15)22(27)28/h3-10,18-19,21,34H,2,11-13H2,1H3,(H3,27,28)(H,31,35)(H2,29,32,38)/t18?,19-,21?/m0/s1.

What are the key properties of ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate?

ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate has a molecular weight of 535.56 g/mol, XLogP of 0.24, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 146365811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).