ethyl (2S)-2-[(3-amino-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

C115H129N21O23 — CID 163945482

About ethyl (2S)-2-[(3-amino-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-amino-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 163945482) has the molecular formula C115H129N21O23 and a molecular weight of 2173.42 g/mol. Its IUPAC name is ethyl (2S)-2-[(3-amino-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-amino-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: 163945482
• Molecular Formula: C115H129N21O23
• Molecular Weight: 2173.42 g/mol
• Exact Mass: 2171.96
• IUPAC Name: ethyl (2S)-2-[(3-amino-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]c4ccccc4c3CO)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3N)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/2C29H33N5O6.C29H31N5O6.C28H32N6O5/c1-3-40-29(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;1-2-39-28(38)22(33-26(36)24-23(29)20-5-3-4-6-21(20)32-24)12-11-19(35)15-17-13-14-34(27(17)37)18-9-7-16(8-10-18)25(30)31/h4-11,18,23,32H,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);3-10,17,22,32H,2,11-15,29H2,1H3,(H3,30,31)(H,33,36)/t18?,23-;2*18?,24-;17?,22-/m0000/s1
• InChIKey: RUSFCSWMSNAZQJ-AVFAEKHCSA-N
• XLogP: 10.52
• TPSA: 706.31 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 47
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2173.42
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3-amino-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-amino-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 163945482) is ethyl (2S)-2-[(3-amino-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-amino-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-amino-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]c4ccccc4c3CO)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3N)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-amino-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 RUSFCSWMSNAZQJ-AVFAEKHCSA-N. The full InChI is InChI=1S/2C29H33N5O6.C29H31N5O6.C28H32N6O5/c1-3-40-29(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;1-2-39-28(38)22(33-26(36)24-23(29)20-5-3-4-6-21(20)32-24)12-11-19(35)15-17-13-14-34(27(17)37)18-9-7-16(8-10-18)25(30)31/h4-11,18,23,32H,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);3-10,17,22,32H,2,11-15,29H2,1H3,(H3,30,31)(H,33,36)/t18?,23-;2*18?,24-;17?,22-/m0000/s1.

What are the key properties of ethyl (2S)-2-[(3-amino-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-amino-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 2173.42 g/mol, XLogP of 10.52, 47 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(3-amino-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 163945482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).