ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate)

C118H134N20O21 — CID 163611001

IUPACethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate)
SMILES[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3C(C)=O)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3CC)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C30H33N5O6.C30H35N5O5.2C29H33N5O5/c1-3-41-30(40)24(34-28(38)26-25(17(2)36)22-6-4-5-7-23(22)33-26)13-12-21(37)16-19-14-15-35(29(19)39)20-10-8-18(9-11-20)27(31)32;1-3-22-23-7-5-6-8-24(23)33-26(22)28(37)34-25(30(39)40-4-2)14-13-21(36)17-19-15-16-35(29(19)38)20-11-9-18(10-12-20)27(31)32;2*1-3-39-29(38)24(33-27(36)25-17(2)22-6-4-5-7-23(22)32-25)13-12-21(35)16-19-14-15-34(28(19)37)20-10-8-18(9-11-20)26(30)31/h4-11,19,24,33H,3,12-16H2,1-2H3,(H3,31,32)(H,34,38);5-12,19,25,33H,3-4,13-17H2,1-2H3,(H3,31,32)(H,34,37);2*4-11,19,24,32H,3,12-16H2,1-2H3,(H3,30,31)(H,33,36)
InChIKeyHFXIAMAZELUELF-UHFFFAOYSA-N
MW2168.49 g/mol
LogP13.01
Rot. Bonds46

About ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate)

ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate) (PubChem CID 163611001) has the molecular formula C118H134N20O21 and a molecular weight of 2168.49 g/mol. Its IUPAC name is ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate).

Molecular Properties

Compound Nameethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate)
PubChem CID163611001
Molecular FormulaC118H134N20O21
Molecular Weight2168.49 g/mol
Exact Mass2167.00
IUPAC Nameethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate)
SMILES[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3C(C)=O)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3CC)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C30H33N5O6.C30H35N5O5.2C29H33N5O5/c1-3-41-30(40)24(34-28(38)26-25(17(2)36)22-6-4-5-7-23(22)33-26)13-12-21(37)16-19-14-15-35(29(19)39)20-10-8-18(9-11-20)27(31)32;1-3-22-23-7-5-6-8-24(23)33-26(22)28(37)34-25(30(39)40-4-2)14-13-21(36)17-19-15-16-35(29(19)38)20-11-9-18(10-12-20)27(31)32;2*1-3-39-29(38)24(33-27(36)25-17(2)22-6-4-5-7-23(22)32-25)13-12-21(35)16-19-14-15-34(28(19)37)20-10-8-18(9-11-20)26(30)31/h4-11,19,24,33H,3,12-16H2,1-2H3,(H3,31,32)(H,34,38);5-12,19,25,33H,3-4,13-17H2,1-2H3,(H3,31,32)(H,34,37);2*4-11,19,24,32H,3,12-16H2,1-2H3,(H3,30,31)(H,33,36)
InChIKeyHFXIAMAZELUELF-UHFFFAOYSA-N
XLogP13.01
TPSA650.83 Ų
H-Bond Donors16
H-Bond Acceptors25
Rotatable Bonds46
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002168.49
LogP ≤ 513.01
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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'}

Analyze ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate)?
The IUPAC name of ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate) (CID 163611001) is ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate).
What is the SMILES notation for ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate)?
The canonical SMILES for ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate) is [H]/N=C(\N)c1ccc(N2CCC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3C(C)=O)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3CC)C(=O)OCC)C2=O)cc1.
What is the InChIKey of ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate)?
The InChIKey is HFXIAMAZELUELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O6.C30H35N5O5.2C29H33N5O5/c1-3-41-30(40)24(34-28(38)26-25(17(2)36)22-6-4-5-7-23(22)33-26)13-12-21(37)16-19-14-15-35(29(19)39)20-10-8-18(9-11-20)27(31)32;1-3-22-23-7-5-6-8-24(23)33-26(22)28(37)34-25(30(39)40-4-2)14-13-21(36)17-19-15-16-35(29(19)38)20-11-9-18(10-12-20)27(31)32;2*1-3-39-29(38)24(33-27(36)25-17(2)22-6-4-5-7-23(22)32-25)13-12-21(35)16-19-14-15-34(28(19)37)20-10-8-18(9-11-20)26(30)31/h4-11,19,24,33H,3,12-16H2,1-2H3,(H3,31,32)(H,34,38);5-12,19,25,33H,3-4,13-17H2,1-2H3,(H3,31,32)(H,34,37);2*4-11,19,24,32H,3,12-16H2,1-2H3,(H3,30,31)(H,33,36).
What are the key properties of ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate)?
ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate) has a molecular weight of 2168.49 g/mol, XLogP of 13.01, 46 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;bis(ethyl 6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate) is sourced from PubChem (CID 163611001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).