ethyl (2S)-2-[(3-amino-3H-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-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate

C113H125N21O24S — CID 163681244

About ethyl (2S)-2-[(3-amino-3H-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-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate

ethyl (2S)-2-[(3-amino-3H-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-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate (PubChem CID 163681244) has the molecular formula C113H125N21O24S and a molecular weight of 2193.43 g/mol. Its IUPAC name is ethyl (2S)-2-[(3-amino-3H-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-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(3-amino-3H-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-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate
• PubChem CID: 163681244
• Molecular Formula: C113H125N21O24S
• Molecular Weight: 2193.43 g/mol
• Exact Mass: 2191.89
• IUPAC Name: ethyl (2S)-2-[(3-amino-3H-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-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate
• SMILES: [H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)C3=Nc4ccccc4C3=S(=O)=O)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)C3=Nc4ccccc4C3N)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)C3=Nc4ccccc4C3OC)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3O)C(=O)OCC)C2=O)cc1
• InChI: InChI=1S/C29H33N5O6.C28H32N6O5.C28H29N5O7S.C28H31N5O6/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;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;1-2-40-28(37)22(32-26(35)23-24(41(38)39)20-5-3-4-6-21(20)31-23)12-11-19(34)15-17-13-14-33(27(17)36)18-9-7-16(8-10-18)25(29)30;1-2-39-28(38)22(32-26(36)23-24(35)20-5-3-4-6-21(20)31-23)12-11-19(34)15-17-13-14-33(27(17)37)18-9-7-16(8-10-18)25(29)30/h4-11,18,23,25H,3,12-16H2,1-2H3,(H3,30,31)(H,33,36);3-10,17,22-23H,2,11-15,29H2,1H3,(H3,30,31)(H,33,36);3-10,17,22H,2,11-15H2,1H3,(H3,29,30)(H,32,35);3-10,17,22,31,35H,2,11-15H2,1H3,(H3,29,30)(H,32,36)/t18?,23-,25?;17?,22-,23?;2*17?,22-/m0000/s1
• InChIKey: JKZXJUQWLUKVAK-MZGUVYPCSA-N
• XLogP: 8.39
• TPSA: 713.09 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 32
• Rotatable Bonds: 45
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2193.43
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2S)-2-[(3-amino-3H-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-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate (CID 163681244) is ethyl (2S)-2-[(3-amino-3H-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-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate.

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

The canonical SMILES for ethyl (2S)-2-[(3-amino-3H-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-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate is [H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)C3=Nc4ccccc4C3=S(=O)=O)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)C3=Nc4ccccc4C3N)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)C3=Nc4ccccc4C3OC)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3O)C(=O)OCC)C2=O)cc1.

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

The InChIKey is JKZXJUQWLUKVAK-MZGUVYPCSA-N. The full InChI is InChI=1S/C29H33N5O6.C28H32N6O5.C28H29N5O7S.C28H31N5O6/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;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;1-2-40-28(37)22(32-26(35)23-24(41(38)39)20-5-3-4-6-21(20)31-23)12-11-19(34)15-17-13-14-33(27(17)36)18-9-7-16(8-10-18)25(29)30;1-2-39-28(38)22(32-26(36)23-24(35)20-5-3-4-6-21(20)31-23)12-11-19(34)15-17-13-14-33(27(17)37)18-9-7-16(8-10-18)25(29)30/h4-11,18,23,25H,3,12-16H2,1-2H3,(H3,30,31)(H,33,36);3-10,17,22-23H,2,11-15,29H2,1H3,(H3,30,31)(H,33,36);3-10,17,22H,2,11-15H2,1H3,(H3,29,30)(H,32,35);3-10,17,22,31,35H,2,11-15H2,1H3,(H3,29,30)(H,32,36)/t18?,23-,25?;17?,22-,23?;2*17?,22-/m0000/s1.

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

ethyl (2S)-2-[(3-amino-3H-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-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate has a molecular weight of 2193.43 g/mol, XLogP of 8.39, 45 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(3-amino-3H-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-hydroxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate is sourced from PubChem (CID 163681244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).