(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid

C34H36N6O5 — CID 118730996

About (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118730996) has the molecular formula C34H36N6O5 and a molecular weight of 608.70 g/mol. Its IUPAC name is (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
• PubChem CID: 118730996
• Molecular Formula: C34H36N6O5
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.27
• IUPAC Name: (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
• SMILES: CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
• InChI: InChI=1S/C34H36N6O5/c1-3-45-32-22(11-14-28(41)42)10-13-27(37-32)38-33(44)34(15-6-16-34)39-31(43)23-9-12-24-26(19-23)40(2)30(25-20-35-17-18-36-25)29(24)21-7-4-5-8-21/h9-14,17-21H,3-8,15-16H2,1-2H3,(H,39,43)(H,41,42)(H,37,38,44)/b14-11+
• InChIKey: SRBOXKZEGANLLS-SDNWHVSQSA-N
• XLogP: 5.48
• TPSA: 148.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (CID 118730996) is (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.

What is the InChIKey of (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?

The InChIKey is SRBOXKZEGANLLS-SDNWHVSQSA-N. The full InChI is InChI=1S/C34H36N6O5/c1-3-45-32-22(11-14-28(41)42)10-13-27(37-32)38-33(44)34(15-6-16-34)39-31(43)23-9-12-24-26(19-23)40(2)30(25-20-35-17-18-36-25)29(24)21-7-4-5-8-21/h9-14,17-21H,3-8,15-16H2,1-2H3,(H,39,43)(H,41,42)(H,37,38,44)/b14-11+.

What are the key properties of (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?

(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 608.70 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118730996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).