(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid

C34H35N5O4 — CID 71452066

About (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid (PubChem CID 71452066) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 71452066
• Molecular Formula: C34H35N5O4
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.27
• IUPAC Name: (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
• SMILES: C/C(=C\c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncccn5)n(C)c4c3)CCC2)cc1)C(=O)O
• InChI: InChI=1S/C34H35N5O4/c1-21(32(41)42)19-22-9-12-25(13-10-22)37-33(43)34(15-5-16-34)38-31(40)24-11-14-26-27(20-24)39(2)29(30-35-17-6-18-36-30)28(26)23-7-3-4-8-23/h6,9-14,17-20,23H,3-5,7-8,15-16H2,1-2H3,(H,37,43)(H,38,40)(H,41,42)/b21-19+
• InChIKey: GHGJLYCTSZXAOZ-XUTLUUPISA-N
• XLogP: 6.07
• TPSA: 126.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid (CID 71452066) is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncccn5)n(C)c4c3)CCC2)cc1)C(=O)O.

What is the InChIKey of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is GHGJLYCTSZXAOZ-XUTLUUPISA-N. The full InChI is InChI=1S/C34H35N5O4/c1-21(32(41)42)19-22-9-12-25(13-10-22)37-33(43)34(15-5-16-34)38-31(40)24-11-14-26-27(20-24)39(2)29(30-35-17-6-18-36-30)28(26)23-7-3-4-8-23/h6,9-14,17-20,23H,3-5,7-8,15-16H2,1-2H3,(H,37,43)(H,38,40)(H,41,42)/b21-19+.

What are the key properties of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?

(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 577.69 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 71452066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).