(E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

C36H39N5O5 — CID 118720678

About (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

(E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (PubChem CID 118720678) has the molecular formula C36H39N5O5 and a molecular weight of 621.74 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
• PubChem CID: 118720678
• Molecular Formula: C36H39N5O5
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.30
• IUPAC Name: (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
• SMILES: CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cccc(N)n5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
• InChI: InChI=1S/C36H39N5O5/c1-3-46-29-21-25(15-12-22(29)14-17-31(42)43)38-35(45)36(18-7-19-36)40-34(44)24-13-16-26-28(20-24)41(2)33(27-10-6-11-30(37)39-27)32(26)23-8-4-5-9-23/h6,10-17,20-21,23H,3-5,7-9,18-19H2,1-2H3,(H2,37,39)(H,38,45)(H,40,44)(H,42,43)/b17-14+
• InChIKey: HRMMMQILXNTLPD-SAPNQHFASA-N
• XLogP: 6.27
• TPSA: 148.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (CID 118720678) is (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cccc(N)n5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.

What is the InChIKey of (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?

The InChIKey is HRMMMQILXNTLPD-SAPNQHFASA-N. The full InChI is InChI=1S/C36H39N5O5/c1-3-46-29-21-25(15-12-22(29)14-17-31(42)43)38-35(45)36(18-7-19-36)40-34(44)24-13-16-26-28(20-24)41(2)33(27-10-6-11-30(37)39-27)32(26)23-8-4-5-9-23/h6,10-17,20-21,23H,3-5,7-9,18-19H2,1-2H3,(H2,37,39)(H,38,45)(H,40,44)(H,42,43)/b17-14+.

What are the key properties of (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?

(E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 621.74 g/mol, XLogP of 6.27, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 118720678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).