ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate

C116H129BrN20O23 — CID 163604098

About ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate

ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate (PubChem CID 163604098) has the molecular formula C116H129BrN20O23 and a molecular weight of 2251.33 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate
• PubChem CID: 163604098
• Molecular Formula: C116H129BrN20O23
• Molecular Weight: 2251.33 g/mol
• Exact Mass: 2248.87
• IUPAC Name: ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate
• SMILES: [H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3C=O)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3CBr)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3CO)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3OC)C(=O)OCC)C2=O)cc1
• InChI: InChI=1S/C29H32BrN5O5.2C29H33N5O6.C29H31N5O6/c1-2-40-29(39)24(34-27(37)25-22(16-30)21-5-3-4-6-23(21)33-25)12-11-20(36)15-18-13-14-35(28(18)38)19-9-7-17(8-10-19)26(31)32;1-3-40-29(38)23(33-27(36)24-25(39-2)21-6-4-5-7-22(21)32-24)13-12-20(35)16-18-14-15-34(28(18)37)19-10-8-17(9-11-19)26(30)31;2*1-2-40-29(39)24(33-27(37)25-22(16-35)21-5-3-4-6-23(21)32-25)12-11-20(36)15-18-13-14-34(28(18)38)19-9-7-17(8-10-19)26(30)31/h3-10,18,24,33H,2,11-16H2,1H3,(H3,31,32)(H,34,37);4-11,18,23,32H,3,12-16H2,1-2H3,(H3,30,31)(H,33,36);3-10,18,24,32,35H,2,11-16H2,1H3,(H3,30,31)(H,33,37);3-10,16,18,24,32H,2,11-15H2,1H3,(H3,30,31)(H,33,37)/t18?,24-;18?,23-;2*18?,24-/m0000/s1
• InChIKey: HAGPYDGGSOMYDB-UVEDVYOTSA-N
• XLogP: 11.83
• TPSA: 680.29 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 48
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2251.33
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate?

The IUPAC name of ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate (CID 163604098) is ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate.

What is the SMILES notation for ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate?

The canonical SMILES for ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate is [H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3C=O)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3CBr)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3CO)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3OC)C(=O)OCC)C2=O)cc1.

What is the InChIKey of ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate?

The InChIKey is HAGPYDGGSOMYDB-UVEDVYOTSA-N. The full InChI is InChI=1S/C29H32BrN5O5.2C29H33N5O6.C29H31N5O6/c1-2-40-29(39)24(34-27(37)25-22(16-30)21-5-3-4-6-23(21)33-25)12-11-20(36)15-18-13-14-35(28(18)38)19-9-7-17(8-10-19)26(31)32;1-3-40-29(38)23(33-27(36)24-25(39-2)21-6-4-5-7-22(21)32-24)13-12-20(35)16-18-14-15-34(28(18)37)19-10-8-17(9-11-19)26(30)31;2*1-2-40-29(39)24(33-27(37)25-22(16-35)21-5-3-4-6-23(21)32-25)12-11-20(36)15-18-13-14-34(28(18)38)19-9-7-17(8-10-19)26(30)31/h3-10,18,24,33H,2,11-16H2,1H3,(H3,31,32)(H,34,37);4-11,18,23,32H,3,12-16H2,1-2H3,(H3,30,31)(H,33,36);3-10,18,24,32,35H,2,11-16H2,1H3,(H3,30,31)(H,33,37);3-10,16,18,24,32H,2,11-15H2,1H3,(H3,30,31)(H,33,37)/t18?,24-;18?,23-;2*18?,24-/m0000/s1.

What are the key properties of ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate?

ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate has a molecular weight of 2251.33 g/mol, XLogP of 11.83, 48 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate is sourced from PubChem (CID 163604098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).