(E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

C33H36N6O4 — CID 54582771

About (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54582771) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 54582771
• Molecular Formula: C33H36N6O4
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.28
• IUPAC Name: (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
• SMILES: Cn1c(-c2cnc(N)nc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
• InChI: InChI=1S/C33H36N6O4/c1-33(2,31(43)37-24-13-9-20(10-14-24)11-16-27(40)41)38-30(42)22-12-15-25-26(17-22)39(3)29(23-18-35-32(34)36-19-23)28(25)21-7-5-4-6-8-21/h9-19,21H,4-8H2,1-3H3,(H,37,43)(H,38,42)(H,40,41)(H2,34,35,36)/b16-11+
• InChIKey: AYFXNIDVHAJVIS-LFIBNONCSA-N
• XLogP: 5.51
• TPSA: 152.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 54582771) is (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2cnc(N)nc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21.

What is the InChIKey of (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is AYFXNIDVHAJVIS-LFIBNONCSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-33(2,31(43)37-24-13-9-20(10-14-24)11-16-27(40)41)38-30(42)22-12-15-25-26(17-22)39(3)29(23-18-35-32(34)36-19-23)28(25)21-7-5-4-6-8-21/h9-19,21H,4-8H2,1-3H3,(H,37,43)(H,38,42)(H,40,41)(H2,34,35,36)/b16-11+.

What are the key properties of (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 580.69 g/mol, XLogP of 5.51, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54582771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).