(E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid

C33H36N6O5 — CID 118731190

About (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118731190) has the molecular formula C33H36N6O5 and a molecular weight of 596.69 g/mol. Its IUPAC name is (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
• PubChem CID: 118731190
• Molecular Formula: C33H36N6O5
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.27
• IUPAC Name: (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
• SMILES: CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4cncnc4)n(C)c3c2)ccc1/C=C/C(=O)O
• InChI: InChI=1S/C33H36N6O5/c1-5-44-31-21(12-15-27(40)41)11-14-26(36-31)37-32(43)33(2,3)38-30(42)22-10-13-24-25(16-22)39(4)29(23-17-34-19-35-18-23)28(24)20-8-6-7-9-20/h10-20H,5-9H2,1-4H3,(H,38,42)(H,40,41)(H,36,37,43)/b15-12+
• InChIKey: XGBOVZKTRCJWDZ-NTCAYCPXSA-N
• XLogP: 5.33
• TPSA: 148.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (CID 118731190) is (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4cncnc4)n(C)c3c2)ccc1/C=C/C(=O)O.

What is the InChIKey of (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?

The InChIKey is XGBOVZKTRCJWDZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C33H36N6O5/c1-5-44-31-21(12-15-27(40)41)11-14-26(36-31)37-32(43)33(2,3)38-30(42)22-10-13-24-25(16-22)39(4)29(23-17-34-19-35-18-23)28(24)20-8-6-7-9-20/h10-20H,5-9H2,1-4H3,(H,38,42)(H,40,41)(H,36,37,43)/b15-12+.

What are the key properties of (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?

(E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 596.69 g/mol, XLogP of 5.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118731190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).