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

C33H34N4O5 — CID 71450259

IUPAC(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cocn5)n(C)c4c3)CCC2)cc1)C(=O)O
InChIInChI=1S/C33H34N4O5/c1-20(31(39)40)16-21-8-11-24(12-9-21)35-32(41)33(14-5-15-33)36-30(38)23-10-13-25-27(17-23)37(2)29(26-18-42-19-34-26)28(25)22-6-3-4-7-22/h8-13,16-19,22H,3-7,14-15H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/b20-16+
InChIKeyXNHZAEIUEVZCHS-CAPFRKAQSA-N
MW566.66 g/mol
LogP6.27
Rot. Bonds8

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

(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid (PubChem CID 71450259) 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]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-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]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
PubChem CID71450259
Molecular FormulaC33H34N4O5
Molecular Weight566.66 g/mol
Exact Mass566.25
IUPAC Name(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cocn5)n(C)c4c3)CCC2)cc1)C(=O)O
InChIInChI=1S/C33H34N4O5/c1-20(31(39)40)16-21-8-11-24(12-9-21)35-32(41)33(14-5-15-33)36-30(38)23-10-13-25-27(17-23)37(2)29(26-18-42-19-34-26)28(25)22-6-3-4-7-22/h8-13,16-19,22H,3-7,14-15H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/b20-16+
InChIKeyXNHZAEIUEVZCHS-CAPFRKAQSA-N
XLogP6.27
TPSA126.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid with MolForge

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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]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-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]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid (CID 71450259) is (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-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-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-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]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cocn5)n(C)c4c3)CCC2)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is XNHZAEIUEVZCHS-CAPFRKAQSA-N. The full InChI is InChI=1S/C33H34N4O5/c1-20(31(39)40)16-21-8-11-24(12-9-21)35-32(41)33(14-5-15-33)36-30(38)23-10-13-25-27(17-23)37(2)29(26-18-42-19-34-26)28(25)22-6-3-4-7-22/h8-13,16-19,22H,3-7,14-15H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/b20-16+.
What are the key properties of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-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]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 71450259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).