(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

C33H34N4O5 — CID 71450291

About (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71450291) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 71450291
• Molecular Formula: C33H34N4O5
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.25
• IUPAC Name: (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
• SMILES: Cn1c(-c2cocn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)cc21
• InChI: InChI=1S/C33H34N4O5/c1-37-27-18-23(11-14-25(27)29(22-6-2-3-7-22)30(37)26-19-42-20-34-26)31(40)36-33(16-4-5-17-33)32(41)35-24-12-8-21(9-13-24)10-15-28(38)39/h8-15,18-20,22H,2-7,16-17H2,1H3,(H,35,41)(H,36,40)(H,38,39)/b15-10+
• InChIKey: BGZIOOYGBSIANL-XNTDXEJSSA-N
• XLogP: 6.27
• TPSA: 126.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	6.27
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-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 71450291) is (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2cocn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)cc21.

What is the InChIKey of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is BGZIOOYGBSIANL-XNTDXEJSSA-N. The full InChI is InChI=1S/C33H34N4O5/c1-37-27-18-23(11-14-25(27)29(22-6-2-3-7-22)30(37)26-19-42-20-34-26)31(40)36-33(16-4-5-17-33)32(41)35-24-12-8-21(9-13-24)10-15-28(38)39/h8-15,18-20,22H,2-7,16-17H2,1H3,(H,35,41)(H,36,40)(H,38,39)/b15-10+.

What are the key properties of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 566.66 g/mol, XLogP of 6.27, 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-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71450291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).