ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate

C28H40N6O4 — CID 21251235

About ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate

ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 21251235) has the molecular formula C28H40N6O4 and a molecular weight of 524.67 g/mol. Its IUPAC name is ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate
• PubChem CID: 21251235
• Molecular Formula: C28H40N6O4
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.31
• IUPAC Name: ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate
• SMILES: [H]/N=C(\N)c1ccc2cc(CCC3CCCN3C(=O)C3CCCN3C(=O)C(N)CC(=O)OCC)n(CC)c2c1
• InChI: InChI=1S/C28H40N6O4/c1-3-32-21(15-18-9-10-19(26(30)31)16-24(18)32)12-11-20-7-5-13-33(20)28(37)23-8-6-14-34(23)27(36)22(29)17-25(35)38-4-2/h9-10,15-16,20,22-23H,3-8,11-14,17,29H2,1-2H3,(H3,30,31)
• InChIKey: ILWAMRMKSVGZCL-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 147.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate?

The IUPAC name of ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate (CID 21251235) is ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate.

What is the SMILES notation for ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate?

The canonical SMILES for ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate is [H]/N=C(\N)c1ccc2cc(CCC3CCCN3C(=O)C3CCCN3C(=O)C(N)CC(=O)OCC)n(CC)c2c1.

What is the InChIKey of ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate?

The InChIKey is ILWAMRMKSVGZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O4/c1-3-32-21(15-18-9-10-19(26(30)31)16-24(18)32)12-11-20-7-5-13-33(20)28(37)23-8-6-14-34(23)27(36)22(29)17-25(35)38-4-2/h9-10,15-16,20,22-23H,3-8,11-14,17,29H2,1-2H3,(H3,30,31).

What are the key properties of ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate?

ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 524.67 g/mol, XLogP of 2.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 21251235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).