(E)-3-[5-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid

C32H34ClN7O5 — CID 118731193

About (E)-3-[5-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid

(E)-3-[5-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid (PubChem CID 118731193) has the molecular formula C32H34ClN7O5 and a molecular weight of 632.12 g/mol. Its IUPAC name is (E)-3-[5-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[5-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid
• PubChem CID: 118731193
• Molecular Formula: C32H34ClN7O5
• Molecular Weight: 632.12 g/mol
• Exact Mass: 631.23
• IUPAC Name: (E)-3-[5-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid
• SMILES: CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ncc(Cl)cn4)n(C)c3c2)cnc1/C=C/C(=O)O
• InChI: InChI=1S/C32H34ClN7O5/c1-5-45-30-22(12-13-25(41)42)34-17-24(37-30)38-31(44)32(2,3)39-29(43)19-10-11-21-23(14-19)40(4)27(26(21)18-8-6-7-9-18)28-35-15-20(33)16-36-28/h10-18H,5-9H2,1-4H3,(H,39,43)(H,41,42)(H,37,38,44)/b13-12+
• InChIKey: HMGWRGKXWIZPEI-OUKQBFOZSA-N
• XLogP: 5.38
• TPSA: 161.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.12
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[5-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[5-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid (CID 118731193) is (E)-3-[5-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[5-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[5-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid is CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ncc(Cl)cn4)n(C)c3c2)cnc1/C=C/C(=O)O.

What is the InChIKey of (E)-3-[5-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?

The InChIKey is HMGWRGKXWIZPEI-OUKQBFOZSA-N. The full InChI is InChI=1S/C32H34ClN7O5/c1-5-45-30-22(12-13-25(41)42)34-17-24(37-30)38-31(44)32(2,3)39-29(43)19-10-11-21-23(14-19)40(4)27(26(21)18-8-6-7-9-18)28-35-15-20(33)16-36-28/h10-18H,5-9H2,1-4H3,(H,39,43)(H,41,42)(H,37,38,44)/b13-12+.

What are the key properties of (E)-3-[5-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?

(E)-3-[5-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid has a molecular weight of 632.12 g/mol, XLogP of 5.38, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 118731193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).