ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate

C28H29N5O7S — CID 163681246

About ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate

ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate (PubChem CID 163681246) has the molecular formula C28H29N5O7S and a molecular weight of 579.64 g/mol. Its IUPAC name is 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)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate
• PubChem CID: 163681246
• Molecular Formula: C28H29N5O7S
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.18
• IUPAC Name: 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
• InChI: InChI=1S/C28H29N5O7S/c1-2-40-28(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/h3-10,17,22H,2,11-15H2,1H3,(H3,29,30)(H,32,35)/t17?,22-/m0/s1
• InChIKey: UDRKLBZXMUPLKW-UGNFMNBCSA-N
• XLogP: 1.30
• TPSA: 189.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', '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)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate?

The IUPAC name of ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate (CID 163681246) is 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)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate?

The canonical SMILES for 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.

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

The InChIKey is UDRKLBZXMUPLKW-UGNFMNBCSA-N. The full InChI is InChI=1S/C28H29N5O7S/c1-2-40-28(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/h3-10,17,22H,2,11-15H2,1H3,(H3,29,30)(H,32,35)/t17?,22-/m0/s1.

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

ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate has a molecular weight of 579.64 g/mol, XLogP of 1.30, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate is sourced from PubChem (CID 163681246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).