6-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-ethylhexanoic acid

C30H45N5O3 — CID 70107159

About 6-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-ethylhexanoic acid

6-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-ethylhexanoic acid (PubChem CID 70107159) has the molecular formula C30H45N5O3 and a molecular weight of 523.72 g/mol. Its IUPAC name is 6-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-ethylhexanoic acid.

Molecular Properties

• Compound Name: 6-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-ethylhexanoic acid
• PubChem CID: 70107159
• Molecular Formula: C30H45N5O3
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.35
• IUPAC Name: 6-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-ethylhexanoic acid
• SMILES: [H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CCCCC(CC)C(=O)O)n(CC)c2c1
• InChI: InChI=1S/C30H45N5O3/c1-3-21(30(37)38)9-5-6-16-33-17-8-11-26(33)29(36)35-18-7-10-24(35)14-15-25-19-22-12-13-23(28(31)32)20-27(22)34(25)4-2/h12-13,19-21,24,26H,3-11,14-18H2,1-2H3,(H3,31,32)(H,37,38)/t21?,24-,26+/m0/s1
• InChIKey: WRMBLTKLWVCQOR-HRFJKEBLSA-N
• XLogP: 4.61
• TPSA: 115.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 6-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-ethylhexanoic acid?

The IUPAC name of 6-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-ethylhexanoic acid (CID 70107159) is 6-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-ethylhexanoic acid.

What is the SMILES notation for 6-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-ethylhexanoic acid?

The canonical SMILES for 6-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-ethylhexanoic acid is [H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CCCCC(CC)C(=O)O)n(CC)c2c1.

What is the InChIKey of 6-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-ethylhexanoic acid?

The InChIKey is WRMBLTKLWVCQOR-HRFJKEBLSA-N. The full InChI is InChI=1S/C30H45N5O3/c1-3-21(30(37)38)9-5-6-16-33-17-8-11-26(33)29(36)35-18-7-10-24(35)14-15-25-19-22-12-13-23(28(31)32)20-27(22)34(25)4-2/h12-13,19-21,24,26H,3-11,14-18H2,1-2H3,(H3,31,32)(H,37,38)/t21?,24-,26+/m0/s1.

What are the key properties of 6-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-ethylhexanoic acid?

6-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-ethylhexanoic acid has a molecular weight of 523.72 g/mol, XLogP of 4.61, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-ethylhexanoic acid is sourced from PubChem (CID 70107159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).