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

C29H33N5O6 — CID 163604102

About 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-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate (PubChem CID 163604102) has the molecular formula C29H33N5O6 and a molecular weight of 547.61 g/mol. Its IUPAC name is ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate.

Molecular Properties

• Compound Name: ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate
• PubChem CID: 163604102
• Molecular Formula: C29H33N5O6
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.24
• IUPAC Name: ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate
• SMILES: [H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3CO)C(=O)OCC)C2=O)cc1
• InChI: InChI=1S/C29H33N5O6/c1-2-40-29(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/h3-10,18,24,32,35H,2,11-16H2,1H3,(H3,30,31)(H,33,37)/t18?,24-/m0/s1
• InChIKey: ZKQIAGWGNHGLOF-LUTIACGYSA-N
• XLogP: 2.40
• TPSA: 178.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', '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)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate?

The IUPAC name of ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate (CID 163604102) is ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate.

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

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

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

The InChIKey is ZKQIAGWGNHGLOF-LUTIACGYSA-N. The full InChI is InChI=1S/C29H33N5O6/c1-2-40-29(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/h3-10,18,24,32,35H,2,11-16H2,1H3,(H3,30,31)(H,33,37)/t18?,24-/m0/s1.

What are the key properties of 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-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate has a molecular weight of 547.61 g/mol, XLogP of 2.40, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate is sourced from PubChem (CID 163604102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).